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

C38H24N4 — CID 138725284

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

2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 138725284) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 138725284
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7ncccn7)c6)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C38H24N4/c1-2-8-25(9-3-1)34-20-16-26-14-15-27-17-21-35(42-37(27)36(26)41-34)33-19-18-30(31-12-4-5-13-32(31)33)28-10-6-11-29(24-28)38-39-22-7-23-40-38/h1-24H
• InChIKey: KIMBLSHTLVSBJL-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline (CID 138725284) is 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7ncccn7)c6)c6ccccc56)nc4c3n2)cc1.

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

The InChIKey is KIMBLSHTLVSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c1-2-8-25(9-3-1)34-20-16-26-14-15-27-17-21-35(42-37(27)36(26)41-34)33-19-18-30(31-12-4-5-13-32(31)33)28-10-6-11-29(24-28)38-39-22-7-23-40-38/h1-24H.

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

2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 536.64 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 138725284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).