2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline

C37H23N5 — CID 171732230

About 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline

2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline (PubChem CID 171732230) has the molecular formula C37H23N5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
• PubChem CID: 171732230
• Molecular Formula: C37H23N5
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccn7)nc6c5n4)c3)nc3ccccc23)cc1
• InChI: InChI=1S/C37H23N5/c1-2-9-24(10-3-1)34-29-13-4-5-14-31(29)41-37(42-34)28-12-8-11-27(23-28)30-20-18-25-16-17-26-19-21-33(32-15-6-7-22-38-32)40-36(26)35(25)39-30/h1-23H
• InChIKey: JLGUZPYQPQFFIS-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	8.79
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 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline (CID 171732230) is 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline?

The canonical SMILES for 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccn7)nc6c5n4)c3)nc3ccccc23)cc1.

What is the InChIKey of 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline?

The InChIKey is JLGUZPYQPQFFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5/c1-2-9-24(10-3-1)34-29-13-4-5-14-31(29)41-37(42-34)28-12-8-11-27(23-28)30-20-18-25-16-17-26-19-21-33(32-15-6-7-22-38-32)40-36(26)35(25)39-30/h1-23H.

What are the key properties of 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline?

2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline has a molecular weight of 537.63 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline is sourced from PubChem (CID 171732230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).