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

C39H25N5 — CID 146185536

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

3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 146185536) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
• PubChem CID: 146185536
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc(-c5cccnc5)cc(-c5cccnc5)n4)c3)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C39H25N5/c1-2-9-26(10-3-1)33-22-35(42-34-18-17-27-11-4-5-16-32(27)38(33)34)28-12-6-13-29(21-28)39-43-36(30-14-7-19-40-24-30)23-37(44-39)31-15-8-20-41-25-31/h1-25H
• InChIKey: OUQHDASWCPCBQD-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline (CID 146185536) is 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline.

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

The canonical SMILES for 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4nc(-c5cccnc5)cc(-c5cccnc5)n4)c3)nc3ccc4ccccc4c23)cc1.

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

The InChIKey is OUQHDASWCPCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-2-9-26(10-3-1)33-22-35(42-34-18-17-27-11-4-5-16-32(27)38(33)34)28-12-6-13-29(21-28)39-43-36(30-14-7-19-40-24-30)23-37(44-39)31-15-8-20-41-25-31/h1-25H.

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

3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 563.66 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).