2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene

C60H40 — CID 167425355

IUPAC2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C60H40/c1-5-17-41(18-6-1)46-31-47(42-19-7-2-8-20-42)34-51(33-46)53-37-50(45-29-30-59-57-27-14-13-25-55(57)56-26-15-16-28-58(56)60(59)40-45)38-54(39-53)52-35-48(43-21-9-3-10-22-43)32-49(36-52)44-23-11-4-12-24-44/h1-40H
InChIKeyCNEJTLGOHYPBIF-UHFFFAOYSA-N
MW760.98 g/mol
LogP16.82
Rot. Bonds7

About 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene

2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene (PubChem CID 167425355) has the molecular formula C60H40 and a molecular weight of 760.98 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene.

Molecular Properties

Compound Name2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
PubChem CID167425355
Molecular FormulaC60H40
Molecular Weight760.98 g/mol
Exact Mass760.31
IUPAC Name2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C60H40/c1-5-17-41(18-6-1)46-31-47(42-19-7-2-8-20-42)34-51(33-46)53-37-50(45-29-30-59-57-27-14-13-25-55(57)56-26-15-16-28-58(56)60(59)40-45)38-54(39-53)52-35-48(43-21-9-3-10-22-43)32-49(36-52)44-23-11-4-12-24-44/h1-40H
InChIKeyCNEJTLGOHYPBIF-UHFFFAOYSA-N
XLogP16.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene?
The IUPAC name of 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene (CID 167425355) is 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene.
What is the SMILES notation for 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene?
The canonical SMILES for 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.
What is the InChIKey of 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene?
The InChIKey is CNEJTLGOHYPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40/c1-5-17-41(18-6-1)46-31-47(42-19-7-2-8-20-42)34-51(33-46)53-37-50(45-29-30-59-57-27-14-13-25-55(57)56-26-15-16-28-58(56)60(59)40-45)38-54(39-53)52-35-48(43-21-9-3-10-22-43)32-49(36-52)44-23-11-4-12-24-44/h1-40H.
What are the key properties of 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene?
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene has a molecular weight of 760.98 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene is sourced from PubChem (CID 167425355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).