1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene

C64H42 — CID 140589968

IUPAC1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccc5ccc(-c6cc(-c7ccccc7)ccc6-c6ccccc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C64H42/c1-6-16-43(17-7-1)46-26-28-49(29-27-46)59-42-62(61-41-52(45-20-10-3-11-21-45)33-35-54(61)48-24-14-5-15-25-48)58-37-31-50-30-36-55(56-38-39-57(59)64(58)63(50)56)60-40-51(44-18-8-2-9-19-44)32-34-53(60)47-22-12-4-13-23-47/h1-42H
InChIKeyVOLIRHDTVPFKPD-UHFFFAOYSA-N
MW811.04 g/mol
LogP17.92
Rot. Bonds8

About 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene

1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene (PubChem CID 140589968) has the molecular formula C64H42 and a molecular weight of 811.04 g/mol. Its IUPAC name is 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene.

Molecular Properties

Compound Name1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
PubChem CID140589968
Molecular FormulaC64H42
Molecular Weight811.04 g/mol
Exact Mass810.33
IUPAC Name1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccc5ccc(-c6cc(-c7ccccc7)ccc6-c6ccccc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C64H42/c1-6-16-43(17-7-1)46-26-28-49(29-27-46)59-42-62(61-41-52(45-20-10-3-11-21-45)33-35-54(61)48-24-14-5-15-25-48)58-37-31-50-30-36-55(56-38-39-57(59)64(58)63(50)56)60-40-51(44-18-8-2-9-19-44)32-34-53(60)47-22-12-4-13-23-47/h1-42H
InChIKeyVOLIRHDTVPFKPD-UHFFFAOYSA-N
XLogP17.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 517.92
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

1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
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
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[5-phenyl-2-(4-pyren-1-ylnaphthalen-2-yl)phenyl]pyrene
CID 169303011
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 159827500
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(3-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 157103294
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene?
The IUPAC name of 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene (CID 140589968) is 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene.
What is the SMILES notation for 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene?
The canonical SMILES for 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene is c1ccc(-c2ccc(-c3cc(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccc5ccc(-c6cc(-c7ccccc7)ccc6-c6ccccc6)c6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene?
The InChIKey is VOLIRHDTVPFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42/c1-6-16-43(17-7-1)46-26-28-49(29-27-46)59-42-62(61-41-52(45-20-10-3-11-21-45)33-35-54(61)48-24-14-5-15-25-48)58-37-31-50-30-36-55(56-38-39-57(59)64(58)63(50)56)60-40-51(44-18-8-2-9-19-44)32-34-53(60)47-22-12-4-13-23-47/h1-42H.
What are the key properties of 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene?
1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene has a molecular weight of 811.04 g/mol, XLogP of 17.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene is sourced from PubChem (CID 140589968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).