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

C36H22N6 — CID 171732218

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

2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline (PubChem CID 171732218) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline
• PubChem CID: 171732218
• Molecular Formula: C36H22N6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6ccc(-c7ncccn7)nc6c5n4)c3)nc3ccccc23)cc1
• InChI: InChI=1S/C36H22N6/c1-2-8-23(9-3-1)32-28-12-4-5-13-30(28)41-35(42-32)27-11-6-10-26(22-27)29-18-16-24-14-15-25-17-19-31(36-37-20-7-21-38-36)40-34(25)33(24)39-29/h1-22H
• InChIKey: TYRMSJWHJJWORC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-pyrimidin-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline (CID 171732218) is 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6ccc(-c7ncccn7)nc6c5n4)c3)nc3ccccc23)cc1.

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

The InChIKey is TYRMSJWHJJWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6/c1-2-8-23(9-3-1)32-28-12-4-5-13-30(28)41-35(42-32)27-11-6-10-26(22-27)29-18-16-24-14-15-25-17-19-31(36-37-20-7-21-38-36)40-34(25)33(24)39-29/h1-22H.

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

2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline has a molecular weight of 538.61 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline is sourced from PubChem (CID 171732218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).