1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline

C49H31N3 — CID 146185511

About 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline

1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 146185511) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
• PubChem CID: 146185511
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)n4)c3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C49H31N3/c1-2-14-35(15-3-1)45-30-43(48-42-20-9-8-13-34(42)25-26-44(48)50-45)38-18-10-19-41(29-38)49-51-46(39-23-21-32-11-4-6-16-36(32)27-39)31-47(52-49)40-24-22-33-12-5-7-17-37(33)28-40/h1-31H
• InChIKey: WFJQZLIMJYVMKN-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.82
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-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline?

The IUPAC name of 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline (CID 146185511) is 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline.

What is the SMILES notation for 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline?

The canonical SMILES for 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)n4)c3)c3c(ccc4ccccc43)n2)cc1.

What is the InChIKey of 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline?

The InChIKey is WFJQZLIMJYVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-14-35(15-3-1)45-30-43(48-42-20-9-8-13-34(42)25-26-44(48)50-45)38-18-10-19-41(29-38)49-51-46(39-23-21-32-11-4-6-16-36(32)27-39)31-47(52-49)40-24-22-33-12-5-7-17-37(33)28-40/h1-31H.

What are the key properties of 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline?

1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).