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

C55H39N5 — CID 129200720

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

5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129200720) has the molecular formula C55H39N5 and a molecular weight of 769.95 g/mol. Its IUPAC name is 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• PubChem CID: 129200720
• Molecular Formula: C55H39N5
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.32
• IUPAC Name: 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• SMILES: c1ccc(C2=NC(c3cc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)c3)NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C55H39N5/c1-3-13-41(14-4-1)53-58-54(42-15-5-2-6-16-42)60-55(59-53)45-33-43(36-22-26-39(27-23-36)47-20-11-17-38-12-7-8-18-46(38)47)32-44(34-45)37-24-28-40(29-25-37)52-50-35-56-31-30-48(50)49-19-9-10-21-51(49)57-52/h1-35,53,55,59H,(H,58,60)
• InChIKey: JNKKQTISNUOGRQ-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 62.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
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-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine?

The IUPAC name of 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine (CID 129200720) is 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine.

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

The canonical SMILES for 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine is c1ccc(C2=NC(c3cc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)c3)NC(c3ccccc3)N2)cc1.

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

The InChIKey is JNKKQTISNUOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N5/c1-3-13-41(14-4-1)53-58-54(42-15-5-2-6-16-42)60-55(59-53)45-33-43(36-22-26-39(27-23-36)47-20-11-17-38-12-7-8-18-46(38)47)32-44(34-45)37-24-28-40(29-25-37)52-50-35-56-31-30-48(50)49-19-9-10-21-51(49)57-52/h1-35,53,55,59H,(H,58,60).

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

5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 769.95 g/mol, XLogP of 12.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).