5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline

C60H40N2 — CID 166568986

About 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline

5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166568986) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166568986
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cc6ccccc6c6c(-c7ccccc7)cc(-c7ccccc7)nc56)c4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C60H40N2/c1-5-16-41(17-6-1)43-28-32-47(33-29-43)56-38-52(39-57(61-56)48-34-30-44(31-35-48)42-18-7-2-8-19-42)49-25-15-26-50(36-49)55-37-51-24-13-14-27-53(51)59-54(45-20-9-3-10-21-45)40-58(62-60(55)59)46-22-11-4-12-23-46/h1-40H
• InChIKey: NMEUFSIVGXSCKS-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166568986) is 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cc6ccccc6c6c(-c7ccccc7)cc(-c7ccccc7)nc56)c4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.

What is the InChIKey of 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is NMEUFSIVGXSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-5-16-41(17-6-1)43-28-32-47(33-29-43)56-38-52(39-57(61-56)48-34-30-44(31-35-48)42-18-7-2-8-19-42)49-25-15-26-50(36-49)55-37-51-24-13-14-27-53(51)59-54(45-20-9-3-10-21-45)40-58(62-60(55)59)46-22-11-4-12-23-46/h1-40H.

What are the key properties of 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 788.99 g/mol, XLogP of 16.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166568986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).