1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline

C52H34N2 — CID 118529244

About 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline

1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline (PubChem CID 118529244) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline
• PubChem CID: 118529244
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc(-c6cccc(-c7ccc8ccccc8c7)c6)c5)cc4)cc3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C52H34N2/c1-2-12-41(13-3-1)52-53-49-31-30-39-11-6-7-19-48(39)50(49)51(54-52)40-27-24-37(25-28-40)36-20-22-38(23-21-36)43-15-8-16-44(32-43)45-17-9-18-46(34-45)47-29-26-35-10-4-5-14-42(35)33-47/h1-34H
• InChIKey: WDEFJHZRJBQOJP-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	13.94
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 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline?

The IUPAC name of 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline (CID 118529244) is 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline.

What is the SMILES notation for 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline?

The canonical SMILES for 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc(-c6cccc(-c7ccc8ccccc8c7)c6)c5)cc4)cc3)c3c(ccc4ccccc43)n2)cc1.

What is the InChIKey of 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline?

The InChIKey is WDEFJHZRJBQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-2-12-41(13-3-1)52-53-49-31-30-39-11-6-7-19-48(39)50(49)51(54-52)40-27-24-37(25-28-40)36-20-22-38(23-21-36)43-15-8-16-44(32-43)45-17-9-18-46(34-45)47-29-26-35-10-4-5-14-42(35)33-47/h1-34H.

What are the key properties of 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline?

1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline has a molecular weight of 686.86 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline is sourced from PubChem (CID 118529244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).