2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

C60H38N4 — CID 171439465

About 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 171439465) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 171439465
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)ccc2-c2cccc3ccccc23)nc1
• InChI: InChI=1S/C60H38N4/c1-4-21-47-39(14-1)17-12-26-48(47)41-29-31-42(32-30-41)58-62-59(64-60(63-58)56-38-45-16-3-6-23-50(45)51-24-7-8-25-53(51)56)46-20-11-19-43(36-46)44-33-34-54(55(37-44)57-28-9-10-35-61-57)52-27-13-18-40-15-2-5-22-49(40)52/h1-38H
• InChIKey: HCHJUIWFEFIOHK-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	15.55
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 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (CID 171439465) is 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)ccc2-c2cccc3ccccc23)nc1.

What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is HCHJUIWFEFIOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-4-21-47-39(14-1)17-12-26-48(47)41-29-31-42(32-30-41)58-62-59(64-60(63-58)56-38-45-16-3-6-23-50(45)51-24-7-8-25-53(51)56)46-20-11-19-43(36-46)44-33-34-54(55(37-44)57-28-9-10-35-61-57)52-27-13-18-40-15-2-5-22-49(40)52/h1-38H.

What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 814.99 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-1-yl-3-pyridin-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 171439465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).