2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C33H24N5O+ — CID 176787645

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 176787645) has the molecular formula C33H24N5O+ and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 176787645
• Molecular Formula: C33H24N5O+
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2c(cc1-c1cccc[n+]1C)oc1nc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
• InChI: InChI=1S/C33H24N5O/c1-21-19-26-24-16-17-27(34-33(24)39-29(26)20-25(21)28-15-9-10-18-38(28)2)32-36-30(22-11-5-3-6-12-22)35-31(37-32)23-13-7-4-8-14-23/h3-20H,1-2H3/q+1
• InChIKey: IPHIBWYFRZTOCK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 176787645) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1cccc[n+]1C)oc1nc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IPHIBWYFRZTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N5O/c1-21-19-26-24-16-17-27(34-33(24)39-29(26)20-25(21)28-15-9-10-18-38(28)2)32-36-30(22-11-5-3-6-12-22)35-31(37-32)23-13-7-4-8-14-23/h3-20H,1-2H3/q+1.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 506.59 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176787645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).