2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine

C49H31N3 — CID 129099661

About 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine

2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine (PubChem CID 129099661) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
• PubChem CID: 129099661
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1
• InChI: InChI=1S/C49H31N3/c1-3-13-34(14-4-1)47-50-48(35-15-5-2-6-16-35)52-49(51-47)46-31-37-18-8-7-17-36(37)29-44(46)33-25-23-32(24-26-33)38-27-28-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)45(43)30-38/h1-31H
• InChIKey: XGSCPHSIYZQIIW-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 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine (CID 129099661) is 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1.

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

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

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

2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-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 2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 129099661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).