3,3',4,4'-Tetrahexyloxybiphenyl
PubChem CID
14937397
Structure
Molecular Formula
Synonyms
- SCHEMBL2856448
- TTZUIHYCEOBMAU-UHFFFAOYSA-N
- 3,3',4,4'-tetrahexyloxybiphenyl
- 3,3',4,4'-tetrakishexyloxybiphenyl
- 3,4,3',4'-tetrakishexyloxybiphenyl
Molecular Weight
554.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
COD Number
Associated Article
Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.. Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of OR substituents on the intra-ring torsion angle. Acta Crystallographica Section B 2020;76(3):-. DOI: 10.1107/S2052520620004102
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
22.486 Å
b
8.8585 Å
c
8.3874 Å
α
90 °
β
96.221 °
γ
90 °
Z
2
Z'
0.5
Residual factor
0.1083
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C36H58O4/c1-5-9-13-17-25-37-33-23-21-31(29-35(33)39-27-19-15-11-7-3)32-22-24-34(38-26-18-14-10-6-2)36(30-32)40-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
TTZUIHYCEOBMAU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCCCCCOC1=C(C=C(C=C1)C2=CC(=C(C=C2)OCCCCCC)OCCCCCC)OCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C36H58O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
554.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
554.43351033 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
554.43351033 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
507
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TTZUIHYCEOBMAU-UHFFFAOYSA-N
- 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/
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase3,3', 4,4'-Tetrakis(hexyloxy)biphenylhttps://spectrabase.com/spectrum/7JEpqtV9Jkr
- 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/
- PubChem
- PATENTSCOPE (WIPO)SID 389921074https://pubchem.ncbi.nlm.nih.gov/substance/389921074
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