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

C44H28N6 — CID 176819198

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

6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine (PubChem CID 176819198) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine
• PubChem CID: 176819198
• Molecular Formula: C44H28N6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.24
• IUPAC Name: 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cccc(-c4ccnc(-c5nc6ccccc6c6ccccc56)c4)c3)n2)cc1
• InChI: InChI=1S/C44H28N6/c1-2-10-30(11-3-1)42-48-43(31-21-19-29(20-22-31)35-14-9-24-45-28-35)50-44(49-42)34-13-8-12-32(26-34)33-23-25-46-40(27-33)41-38-17-5-4-15-36(38)37-16-6-7-18-39(37)47-41/h1-28H
• InChIKey: RYTGBHPLEKJUMI-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	10.36
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-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine?

The IUPAC name of 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine (CID 176819198) is 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine.

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

The canonical SMILES for 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cccc(-c4ccnc(-c5nc6ccccc6c6ccccc56)c4)c3)n2)cc1.

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

The InChIKey is RYTGBHPLEKJUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-2-10-30(11-3-1)42-48-43(31-21-19-29(20-22-31)35-14-9-24-45-28-35)50-44(49-42)34-13-8-12-32(26-34)33-23-25-46-40(27-33)41-38-17-5-4-15-36(38)37-16-6-7-18-39(37)47-41/h1-28H.

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

6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine has a molecular weight of 640.75 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenanthridine is sourced from PubChem (CID 176819198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).