6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

C38H24N4 — CID 122666039

About 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122666039) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
• PubChem CID: 122666039
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)cc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C38H24N4/c1-2-12-26(13-3-1)38-41-34(24-35(42-38)33-19-8-9-22-39-33)27-14-10-15-28(23-27)37-31-21-20-25-11-4-5-16-29(25)36(31)30-17-6-7-18-32(30)40-37/h1-24H
• InChIKey: LRZOHKUSTYJVPF-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 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (CID 122666039) is 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)cc(-c3ccccn3)n2)cc1.

What is the InChIKey of 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

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

What are the key properties of 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?

6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine 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 6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122666039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).