5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline

C52H34N4 — CID 166568670

About 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166568670) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166568670
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c2)cc2ccccc23)cc1
• InChI: InChI=1S/C52H34N4/c1-5-17-35(18-6-1)45-34-47(36-19-7-2-8-20-36)53-49-46(33-42-25-13-14-30-44(42)48(45)49)41-28-15-26-39(31-41)40-27-16-29-43(32-40)52-55-50(37-21-9-3-10-22-37)54-51(56-52)38-23-11-4-12-24-38/h1-34H
• InChIKey: XHARVFZUPBHRJS-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166568670) is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c2)cc2ccccc23)cc1.

What is the InChIKey of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is XHARVFZUPBHRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-5-17-35(18-6-1)45-34-47(36-19-7-2-8-20-36)53-49-46(33-42-25-13-14-30-44(42)48(45)49)41-28-15-26-39(31-41)40-27-16-29-43(32-40)52-55-50(37-21-9-3-10-22-37)54-51(56-52)38-23-11-4-12-24-38/h1-34H.

What are the key properties of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 714.87 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166568670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).