8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline

C59H39N3 — CID 166568855

About 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166568855) has the molecular formula C59H39N3 and a molecular weight of 789.98 g/mol. Its IUPAC name is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166568855
• Molecular Formula: C59H39N3
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.31
• IUPAC Name: 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc6c(ccc7nc(-c8ccccc8)cc(-c8ccccc8)c76)c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C59H39N3/c1-5-15-40(16-6-1)46-23-13-25-50(36-46)57-39-56(61-59(62-57)51-26-14-24-47(37-51)41-17-7-2-8-18-41)45-29-27-42(28-30-45)48-31-33-52-49(35-48)32-34-54-58(52)53(43-19-9-3-10-20-43)38-55(60-54)44-21-11-4-12-22-44/h1-39H
• InChIKey: PKYBOTOUWAYSKV-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166568855) is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc6c(ccc7nc(-c8ccccc8)cc(-c8ccccc8)c76)c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is PKYBOTOUWAYSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3/c1-5-15-40(16-6-1)46-23-13-25-50(36-46)57-39-56(61-59(62-57)51-26-14-24-47(37-51)41-17-7-2-8-18-41)45-29-27-42(28-30-45)48-31-33-52-49(35-48)32-34-54-58(52)53(43-19-9-3-10-20-43)38-55(60-54)44-21-11-4-12-22-44/h1-39H.

What are the key properties of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 789.98 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166568855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).