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

C53H35N3 — CID 166568942

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

1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline (PubChem CID 166568942) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
• PubChem CID: 166568942
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5ccc5nc(-c7ccccc7)cc(-c7ccccc7)c56)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C53H35N3/c1-5-15-36(16-6-1)37-27-29-40(30-28-37)50-35-51(56-53(55-50)41-21-11-4-12-22-41)43-24-13-23-42(33-43)44-25-14-26-46-45(44)31-32-48-52(46)47(38-17-7-2-8-18-38)34-49(54-48)39-19-9-3-10-20-39/h1-35H
• InChIKey: RNODZGRDXVCEMQ-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.85
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 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline?

The IUPAC name of 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline (CID 166568942) is 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline.

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

The canonical SMILES for 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5ccc5nc(-c7ccccc7)cc(-c7ccccc7)c56)c4)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is RNODZGRDXVCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-5-15-36(16-6-1)37-27-29-40(30-28-37)50-35-51(56-53(55-50)41-21-11-4-12-22-41)43-24-13-23-42(33-43)44-25-14-26-46-45(44)31-32-48-52(46)47(38-17-7-2-8-18-38)34-49(54-48)39-19-9-3-10-20-39/h1-35H.

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

1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline has a molecular weight of 713.88 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diphenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline is sourced from PubChem (CID 166568942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).