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

C47H31N3 — CID 146185486

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

3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline (PubChem CID 146185486) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
• PubChem CID: 146185486
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C47H31N3/c1-4-14-32(15-5-1)36-21-12-23-38(28-36)44-31-45(50-47(49-44)35-19-8-3-9-20-35)39-24-13-22-37(29-39)41-30-43(34-17-6-2-7-18-34)48-42-27-26-33-16-10-11-25-40(33)46(41)42/h1-31H
• InChIKey: RDPZPFDHGFGQRS-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.18
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 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline?

The IUPAC name of 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline (CID 146185486) is 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline.

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

The canonical SMILES for 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)c2)cc1.

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

The InChIKey is RDPZPFDHGFGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-4-14-32(15-5-1)36-21-12-23-38(28-36)44-31-45(50-47(49-44)35-19-8-3-9-20-35)39-24-13-22-37(29-39)41-30-43(34-17-6-2-7-18-34)48-42-27-26-33-16-10-11-25-40(33)46(41)42/h1-31H.

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

3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline is sourced from PubChem (CID 146185486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).