6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine

C36H22N6 — CID 122665527

About 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine

6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665527) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
• PubChem CID: 122665527
• Molecular Formula: C36H22N6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
• SMILES: c1cncc(-c2nc(-c3ccncc3)nc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)n2)c1
• InChI: InChI=1S/C36H22N6/c1-2-11-28-23(7-1)14-15-30-32(28)29-12-3-4-13-31(29)39-33(30)25-8-5-9-26(21-25)35-40-34(24-16-19-37-20-17-24)41-36(42-35)27-10-6-18-38-22-27/h1-22H
• InChIKey: NBSLDGMYFBLOQG-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 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (CID 122665527) is 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is c1cncc(-c2nc(-c3ccncc3)nc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)n2)c1.

What is the InChIKey of 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?

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

What are the key properties of 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?

6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine 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 6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).