7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline

C46H30N4 — CID 166569017

About 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166569017) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166569017
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3c(ccc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc43)n2)cc1
• InChI: InChI=1S/C46H30N4/c1-5-15-31(16-6-1)40-30-42(32-17-7-2-8-18-32)47-41-28-27-38-37(25-14-26-39(38)43(40)41)35-23-13-24-36(29-35)46-49-44(33-19-9-3-10-20-33)48-45(50-46)34-21-11-4-12-22-34/h1-30H
• InChIKey: YDTSIVLGDNUSBC-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.57
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 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166569017) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccccc3)c3c(ccc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc43)n2)cc1.

What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is YDTSIVLGDNUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-5-15-31(16-6-1)40-30-42(32-17-7-2-8-18-32)47-41-28-27-38-37(25-14-26-39(38)43(40)41)35-23-13-24-36(29-35)46-49-44(33-19-9-3-10-20-33)48-45(50-46)34-21-11-4-12-22-34/h1-30H.

What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166569017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).