1,3,6-tris(4-phenylphenyl)pyrene

C52H34 — CID 123689600

IUPAC1,3,6-tris(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C52H34/c1-4-10-35(11-5-1)38-16-22-41(23-17-38)45-30-28-44-29-31-47-49(42-24-18-39(19-25-42)36-12-6-2-7-13-36)34-50(48-33-32-46(45)51(44)52(47)48)43-26-20-40(21-27-43)37-14-8-3-9-15-37/h1-34H
InChIKeyKDNVQQIDEQCRIY-UHFFFAOYSA-N
MW658.84 g/mol
LogP14.59
Rot. Bonds6

About 1,3,6-tris(4-phenylphenyl)pyrene

1,3,6-tris(4-phenylphenyl)pyrene (PubChem CID 123689600) has the molecular formula C52H34 and a molecular weight of 658.84 g/mol. Its IUPAC name is 1,3,6-tris(4-phenylphenyl)pyrene.

Molecular Properties

Compound Name1,3,6-tris(4-phenylphenyl)pyrene
PubChem CID123689600
Molecular FormulaC52H34
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Name1,3,6-tris(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C52H34/c1-4-10-35(11-5-1)38-16-22-41(23-17-38)45-30-28-44-29-31-47-49(42-24-18-39(19-25-42)36-12-6-2-7-13-36)34-50(48-33-32-46(45)51(44)52(47)48)43-26-20-40(21-27-43)37-14-8-3-9-15-37/h1-34H
InChIKeyKDNVQQIDEQCRIY-UHFFFAOYSA-N
XLogP14.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 514.59
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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Related Compounds

6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
CID 140589968
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
3-bromo-1,6-diphenylpyrene
CID 86668275
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510

Frequently Asked Questions

What is the IUPAC name of 1,3,6-tris(4-phenylphenyl)pyrene?
The IUPAC name of 1,3,6-tris(4-phenylphenyl)pyrene (CID 123689600) is 1,3,6-tris(4-phenylphenyl)pyrene.
What is the SMILES notation for 1,3,6-tris(4-phenylphenyl)pyrene?
The canonical SMILES for 1,3,6-tris(4-phenylphenyl)pyrene is c1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1,3,6-tris(4-phenylphenyl)pyrene?
The InChIKey is KDNVQQIDEQCRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34/c1-4-10-35(11-5-1)38-16-22-41(23-17-38)45-30-28-44-29-31-47-49(42-24-18-39(19-25-42)36-12-6-2-7-13-36)34-50(48-33-32-46(45)51(44)52(47)48)43-26-20-40(21-27-43)37-14-8-3-9-15-37/h1-34H.
What are the key properties of 1,3,6-tris(4-phenylphenyl)pyrene?
1,3,6-tris(4-phenylphenyl)pyrene has a molecular weight of 658.84 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tris(4-phenylphenyl)pyrene is sourced from PubChem (CID 123689600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).