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

C50H32N6 — CID 176818932

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

6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine (PubChem CID 176818932) has the molecular formula C50H32N6 and a molecular weight of 716.85 g/mol. Its IUPAC name is 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine
• PubChem CID: 176818932
• Molecular Formula: C50H32N6
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.27
• IUPAC Name: 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7c7ccccc67)n5)c4)c3)n2)cc1
• InChI: InChI=1S/C50H32N6/c1-2-12-34(13-3-1)48-54-49(35-27-25-33(26-28-35)40-18-11-29-51-32-40)56-50(55-48)39-17-9-15-37(31-39)36-14-8-16-38(30-36)44-23-10-24-46(52-44)47-43-21-5-4-19-41(43)42-20-6-7-22-45(42)53-47/h1-32H
• InChIKey: UAEPNPBQOYTNLE-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	12.03
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-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine?

The IUPAC name of 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine (CID 176818932) is 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine.

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

The canonical SMILES for 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7c7ccccc67)n5)c4)c3)n2)cc1.

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

The InChIKey is UAEPNPBQOYTNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6/c1-2-12-34(13-3-1)48-54-49(35-27-25-33(26-28-35)40-18-11-29-51-32-40)56-50(55-48)39-17-9-15-37(31-39)36-14-8-16-38(30-36)44-23-10-24-46(52-44)47-43-21-5-4-19-41(43)42-20-6-7-22-45(42)53-47/h1-32H.

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

6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine has a molecular weight of 716.85 g/mol, XLogP of 12.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-pyridinyl]phenanthridine is sourced from PubChem (CID 176818932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).