12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline

C44H28N4 — CID 164766226

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline (PubChem CID 164766226) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline
• PubChem CID: 164766226
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5cccnc45)c3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-4-14-29(15-5-1)37-27-40-36-24-13-25-45-41(36)38(28-39(40)35-23-11-10-22-34(35)37)32-20-12-21-33(26-32)44-47-42(30-16-6-2-7-17-30)46-43(48-44)31-18-8-3-9-19-31/h1-28H
• InChIKey: KULWMBSJECDBMW-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.06
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 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline?

The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline (CID 164766226) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline.

What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline?

The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5cccnc45)c3)n2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline?

The InChIKey is KULWMBSJECDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-4-14-29(15-5-1)37-27-40-36-24-13-25-45-41(36)38(28-39(40)35-23-11-10-22-34(35)37)32-20-12-21-33(26-32)44-47-42(30-16-6-2-7-17-30)46-43(48-44)31-18-8-3-9-19-31/h1-28H.

What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline?

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylnaphtho[2,1-f]quinoline is sourced from PubChem (CID 164766226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).