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Triptycene tribenzoquinone

PubChem CID
98126926
Structure
Triptycene tribenzoquinone_small.png
Triptycene tribenzoquinone_3D_Structure.png
Triptycene tribenzoquinone__Crystal_Structure.png
Molecular Formula
Synonyms
  • triptycene tribenzoquinone
  • 9,10-dihydro-9,10-o-Benzenoanthracene-1,4,5,8,13,16-hexone
Molecular Weight
344.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2015-12-11
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Triptycene tribenzoquinone.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 3
View All
COD Number
Associated Article
Shuku, Yoshiaki; Mizuno, Asato; Ushiroguchi, Ryo; Hyun, Chang Seok; Ryu, Young Jun; An, Byeong-Kwan; Kwon, Ji Eon; Park, Soo Young; Tsuchiizu, Masahisa; Awaga, Kunio. An exotic band structure of a supramolecular honeycomb lattice formed by a pancake π-π interaction between triradical trianions of triptycene tribenzoquinone.. Chemical communications (Cambridge, England) 2018;54(31):3815-3818. DOI: 10.1039/c8cc00753e
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
I 41 m d
Hall space group symbol
I 4bw -2
Space group number
109
a
10.781 Å
b
10.781 Å
c
12.687 Å
α
90.0000 °
β
90.0000 °
γ
90.0000 °
Z
4
Z'
0.25
Residual factor
0.0293

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-3,6,10,13,16,19-hexone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H8O6/c21-7-1-2-8(22)14-13(7)19-15-9(23)3-5-11(25)17(15)20(14)18-12(26)6-4-10(24)16(18)19/h1-6,19-20H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YUKKMCHLCJZIKG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC(=O)C2=C(C1=O)C3C4=C(C2C5=C3C(=O)C=CC5=O)C(=O)C=CC4=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H8O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.8
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
6
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
344.03208797 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
344.03208797 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
102 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
902
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)

5 Chemical Vendors

6 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All 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/
  2. PubChem
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