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

C42H26N6 — CID 122665786

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

6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665786) has the molecular formula C42H26N6 and a molecular weight of 614.71 g/mol. Its IUPAC name is 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665786
• Molecular Formula: C42H26N6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.22
• IUPAC Name: 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1cncc(-c2nc(-c3ccncc3)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5ccccc56)cc4)cc3)n2)c1
• InChI: InChI=1S/C42H26N6/c1-2-8-34-29(6-1)19-20-36-38(34)35-9-3-4-10-37(35)45-39(36)30-15-11-27(12-16-30)28-13-17-31(18-14-28)40-46-41(32-21-24-43-25-22-32)48-42(47-40)33-7-5-23-44-26-33/h1-26H
• InChIKey: CCAHMEQDFQQCGY-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	9.85
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-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665786) is 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

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

The canonical SMILES for 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is c1cncc(-c2nc(-c3ccncc3)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5ccccc56)cc4)cc3)n2)c1.

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

The InChIKey is CCAHMEQDFQQCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6/c1-2-8-34-29(6-1)19-20-36-38(34)35-9-3-4-10-37(35)45-39(36)30-15-11-27(12-16-30)28-13-17-31(18-14-28)40-46-41(32-21-24-43-25-22-32)48-42(47-40)33-7-5-23-44-26-33/h1-26H.

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

6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 614.71 g/mol, XLogP of 9.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).