5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine

C49H31N5 — CID 129201394

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129201394) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine
• PubChem CID: 129201394
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4nc5ccccc5c5ccncc45)c3)n2)cc1
• InChI: InChI=1S/C49H31N5/c1-3-13-35(14-4-1)47-52-48(36-15-5-2-6-16-36)54-49(53-47)39-29-37(32-22-24-34(25-23-32)41-20-11-17-33-12-7-8-18-40(33)41)28-38(30-39)46-44-31-50-27-26-42(44)43-19-9-10-21-45(43)51-46/h1-31H
• InChIKey: CQXPHPQOFRDYHB-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine?

The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine (CID 129201394) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine.

What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine?

The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4nc5ccccc5c5ccncc45)c3)n2)cc1.

What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine?

The InChIKey is CQXPHPQOFRDYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-13-35(14-4-1)47-52-48(36-15-5-2-6-16-36)54-49(53-47)39-29-37(32-22-24-34(25-23-32)41-20-11-17-33-12-7-8-18-40(33)41)28-38(30-39)46-44-31-50-27-26-42(44)43-19-9-10-21-45(43)51-46/h1-31H.

What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine?

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129201394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).