2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline

C42H26N4 — CID 146548238

About 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline

2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline (PubChem CID 146548238) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 146548238
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c(-c8cccnc8)nc8ccccc8c67)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C42H26N4/c1-2-8-28(9-3-1)36-23-21-30-19-20-31-22-24-37(45-42(31)41(30)44-36)29-17-15-27(16-18-29)33-12-6-13-35-39(33)34-11-4-5-14-38(34)46-40(35)32-10-7-25-43-26-32/h1-26H
• InChIKey: OAMSVSOMVHZOOZ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.55
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-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline (CID 146548238) is 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c(-c8cccnc8)nc8ccccc8c67)cc5)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline?

The InChIKey is OAMSVSOMVHZOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-8-28(9-3-1)36-23-21-30-19-20-31-22-24-37(45-42(31)41(30)44-36)29-17-15-27(16-18-29)33-12-6-13-35-39(33)34-11-4-5-14-38(34)46-40(35)32-10-7-25-43-26-32/h1-26H.

What are the key properties of 2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline?

2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline has a molecular weight of 586.70 g/mol, XLogP of 10.55, 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-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 146548238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).