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

C55H35N3 — CID 169302450

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

2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 169302450) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
• PubChem CID: 169302450
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3cc(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5ccccc5-c5ccc(-c6cccc7ccccc67)cc5)n4)ccc3c2)cc1
• InChI: InChI=1S/C55H35N3/c1-2-11-36(12-3-1)42-28-29-44-34-45(32-30-43(44)33-42)53-56-54(46-31-27-41-26-21-38-14-5-7-18-50(38)52(41)35-46)58-55(57-53)51-19-9-8-17-49(51)40-24-22-39(23-25-40)48-20-10-15-37-13-4-6-16-47(37)48/h1-35H
• InChIKey: ORUULDBHKUGPOK-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 169302450) is 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5ccccc5-c5ccc(-c6cccc7ccccc67)cc5)n4)ccc3c2)cc1.

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

The InChIKey is ORUULDBHKUGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-2-11-36(12-3-1)42-28-29-44-34-45(32-30-43(44)33-42)53-56-54(46-31-27-41-26-21-38-14-5-7-18-50(38)52(41)35-46)58-55(57-53)51-19-9-8-17-49(51)40-24-22-39(23-25-40)48-20-10-15-37-13-4-6-16-47(37)48/h1-35H.

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

2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 169302450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).