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

C55H35N3 — CID 171439472

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

2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 171439472) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 171439472
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1
• InChI: InChI=1S/C55H35N3/c1-2-13-42-33-44(32-27-36(42)11-1)38-25-23-37(24-26-38)43-16-9-17-46(34-43)54-56-53(41-30-28-40(29-31-41)48-22-10-15-39-12-3-5-18-47(39)48)57-55(58-54)52-35-45-14-4-6-19-49(45)50-20-7-8-21-51(50)52/h1-35H
• InChIKey: RXVNYLHKCMGIEQ-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-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (CID 171439472) is 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-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-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1.

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

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

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

2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-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-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 171439472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).