Triptycene
PubChem CID
92764
Structure
Chemical Safety
Molecular Formula
Synonyms
- Triptycene
- 477-75-8
- Tryptycene
- 9,10-dihydro-9,10-o-benzenoanthracene
- 9,10-Dihydro-9,10-[1,2]benzenoanthracene
Molecular Weight
254.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Description
Triptycene is a member of anthracenes.
Chemical Structure Depiction
COD Number
Associated Article
Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof. Yes, one can obtain better quality structures from routine X-ray data collection.. IUCrJ 2016;3(Pt 1):61-70. DOI: 10.1107/S2052252515020941
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
8.0798 Å
b
8.1645 Å
c
20.3778 Å
α
90.00 °
β
90.00 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0252
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NGDCLPXRKSWRPY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=CC=CC=C35
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 9,10-dihydro-9,10-o-benzenoanthracene
- triptycene
- Triptycene
- 477-75-8
- Tryptycene
- 9,10-dihydro-9,10-o-benzenoanthracene
- 9,10-Dihydro-9,10-[1,2]benzenoanthracene
- Tribenzobicyclo[2.2.2]octatriene
- Tribenzobicyclo(2.2.2)octatriene
- UNII-CL32869MEP
- MFCD00003813
- pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
- CL32869MEP
- 9,10-o-Benzeno-9,10-dihydroanthracene
- 9,10[1',2']-Benzenoanthracene, 9,10-dihydro-
- TRIPTYCENE;Triptycene
- TRIPTYCENE [MI]
- EINECS 207-519-3
- NSC 122926
- NSC-122926
- 9,10(1',2')-Benzenoanthracene, 9,10-dihydro-
- 9,10-o-Benzenoanthracene, 9,10-dihydro-
- DTXSID6060058
- 9,10[1',2']-Benzenoanthracene,9,10-dihydro-
- Anthracene, 9,10-dihydro-9,10-O-benzeno-
- 9,10-DIHYDRO-9,10-(1,2)-BENZENOANTHRACENE
- 52776-05-3
- Triptycene, 98%
- Tripycene
- YSWG054
- DTXCID6040581
- CHEBI:188520
- 9,10Dihydro9,10benzenoanthracene
- 9,10oBenzeno9,10dihydroanthracene
- BBL103025
- NSC122926
- STL556834
- 9,10oBenzenoanthracene, 9,10dihydro
- AKOS004901795
- CS-W018422
- AS-17890
- SY049545
- SY252774
- 9,2']-Benzenoanthracene, 9,10-dihydro-
- NS00031725
- T2807
- 9,10oBenzenoanthracene, 9,10dihydro (8CI)
- 9,10(1',2')Benzenoanthracene, 9,10dihydro
- F14824
- 9,10-o-Benzenoanthracene, 9,10-dihydro-(8CI)
- AH-357/31481008
- Q411264
- pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene
- pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene (non-preferred name)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
254.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
254.109550447 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
254.109550447 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
279
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Solid; [Merck Index] Yellow-beige or grey needles; [Acros Organics MSDS]
Semi-standard non-polar
2228 , 2179 , 365.02 , 366.41
Other Classes -> Aromatic Hydrocarbons
NIST Number
229295
Library
Main library
Total Peaks
95
m/z Top Peak
254
m/z 2nd Highest
253
m/z 3rd Highest
252
Thumbnail
NIST Number
403758
Library
Replicate library
Total Peaks
56
m/z Top Peak
254
m/z 2nd Highest
253
m/z 3rd Highest
126
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
9,10[1',2']-Benzenoanthracene, 9,10-dihydro-: INACTIVE
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Not Classified
May cause irritation; [Acros Organics MSDS] See 9-Methylanthracene and Anthracene. See Triphenylmethane.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NGDCLPXRKSWRPY-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA Chemicals under the TSCA9,10[1',2']-Benzenoanthracene, 9,10-dihydro-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice9,10-o-benzeno-9,10-dihydroanthracenehttps://echa.europa.eu/substance-information/-/substanceinfo/100.006.8379,10-o-benzeno-9,10-dihydroanthracene (EC: 207-519-3)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/34440
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBI
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Haz-Map, Information on Hazardous Chemicals and Occupational DiseasesLICENSECopyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.https://haz-map.com/AboutTriptycenehttps://haz-map.com/Agents/18421
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemistry
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law9,10[1',2']-Benzenoanthracene, 9,10-dihydro-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase9,10[1',2']-BENZENOANTHRACENE, 9,10-DIHYDRO-https://spectrabase.com/spectrum/3r4ENSFfhA59,10[1',2']-BENZENOANTHRACENE, 9,10-DIHYDRO-https://spectrabase.com/spectrum/EYJJMq2rJe09,10-DIHYDRO-9,10-o-BENZENOANTHRACENEhttps://spectrabase.com/spectrum/BtfJ3IHuePQ9,10-dihydro-9,10-o-benzenoanthracenehttps://spectrabase.com/spectrum/8wGjSSLGSky9,10-DIHYDRO-9,10-o-BENZENOANTHRACENEhttps://spectrabase.com/spectrum/7HNO0hUqgGI
- Springer Nature
- SpringerMaterialstribenzobicyclo[2.2.2]octatrienehttps://materials.springer.com/substanceprofile/docs/smsid_hanyoydvrpzxzqxv
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatatriptycenehttps://www.wikidata.org/wiki/Q411264
- WikipediaMethylglyoxalhttps://en.wikipedia.org/wiki/MethylglyoxalTriptycenehttps://en.wikipedia.org/wiki/Triptycene
- Wiley
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403630097https://pubchem.ncbi.nlm.nih.gov/substance/403630097
CONTENTS