7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline

C59H39N3 — CID 166569102

About 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline

7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166569102) has the molecular formula C59H39N3 and a molecular weight of 789.98 g/mol. Its IUPAC name is 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166569102
• Molecular Formula: C59H39N3
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.31
• IUPAC Name: 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc6c5ccc5nc(-c7ccccc7)cc(-c7ccccc7)c56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C59H39N3/c1-5-16-40(17-6-1)46-24-13-26-48(36-46)57-39-56(61-59(62-57)49-27-14-25-47(37-49)41-18-7-2-8-19-41)45-32-30-43(31-33-45)50-28-15-29-52-51(50)34-35-54-58(52)53(42-20-9-3-10-21-42)38-55(60-54)44-22-11-4-12-23-44/h1-39H
• InChIKey: WFQIJIOSZVFGOO-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 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166569102) is 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc6c5ccc5nc(-c7ccccc7)cc(-c7ccccc7)c56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

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

What are the key properties of 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline?

7-[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 7-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166569102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).