2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline

C41H25N5 — CID 171731983

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

2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline (PubChem CID 171731983) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
• PubChem CID: 171731983
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc(-c6cccc7ccccc67)nc6ccccc56)nc4c3n2)nc1
• InChI: InChI=1S/C41H25N5/c1-2-12-29-26(10-1)11-9-16-32(29)41-45-34-17-6-5-15-33(34)40(46-41)31-14-4-3-13-30(31)35-23-21-27-19-20-28-22-24-37(36-18-7-8-25-42-36)44-39(28)38(27)43-35/h1-25H
• InChIKey: FKMOZJPDBFAEIR-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	9.94
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-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline (CID 171731983) is 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline.

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

The canonical SMILES for 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc(-c6cccc7ccccc67)nc6ccccc56)nc4c3n2)nc1.

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

The InChIKey is FKMOZJPDBFAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-2-12-29-26(10-1)11-9-16-32(29)41-45-34-17-6-5-15-33(34)40(46-41)31-14-4-3-13-30(31)35-23-21-27-19-20-28-22-24-37(36-18-7-8-25-42-36)44-39(28)38(27)43-35/h1-25H.

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

2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline has a molecular weight of 587.69 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline is sourced from PubChem (CID 171731983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).