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

C49H31N3 — CID 174232916

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

2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (PubChem CID 174232916) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• PubChem CID: 174232916
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C49H31N3/c1-2-12-33(13-3-1)42-27-28-44(46-20-9-8-19-45(42)46)36-16-10-17-38(30-36)47-50-48(39-24-21-32-11-4-5-15-35(32)29-39)52-49(51-47)40-25-26-43-37(31-40)23-22-34-14-6-7-18-41(34)43/h1-31H
• InChIKey: KAFLPJKHDAMOJZ-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-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (CID 174232916) is 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)c3)c3ccccc23)cc1.

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

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

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

2-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)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-naphthalen-2-yl-4-phenanthren-2-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 174232916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).