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

C49H31N3 — CID 164982102

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

2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 164982102) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 164982102
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)nc(-c3cccc4ccc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C49H31N3/c1-2-13-35(14-3-1)47-50-48(52-49(51-47)45-20-10-16-34-23-22-33-12-6-7-18-43(33)46(34)45)44-19-9-8-17-42(44)41-28-27-39-30-38(25-26-40(39)31-41)37-24-21-32-11-4-5-15-36(32)29-37/h1-31H
• InChIKey: VJCXCTNOACPJQO-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.82
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-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine (CID 164982102) is 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3-c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)nc(-c3cccc4ccc5ccccc5c34)n2)cc1.

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

The InChIKey is VJCXCTNOACPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-13-35(14-3-1)47-50-48(52-49(51-47)45-20-10-16-34-23-22-33-12-6-7-18-43(33)46(34)45)44-19-9-8-17-42(44)41-28-27-39-30-38(25-26-40(39)31-41)37-24-21-32-11-4-5-15-36(32)29-37/h1-31H.

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

2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164982102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).