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

C36H26N5O2+ — CID 167317414

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

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine (PubChem CID 167317414) has the molecular formula C36H26N5O2+ and a molecular weight of 560.64 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine.

Molecular Properties

• Compound Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine
• PubChem CID: 167317414
• Molecular Formula: C36H26N5O2+
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine
• SMILES: Cc1ccc2c3c(oc2c1-c1cccc[n+]1C)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1O3
• InChI: InChI=1S/C36H26N5O2/c1-23-20-21-26-31(30(23)28-18-11-12-22-40(28)2)43-35-32(26)42-29-19-10-9-17-27(29)41(35)36-38-33(24-13-5-3-6-14-24)37-34(39-36)25-15-7-4-8-16-25/h3-22H,1-2H3/q+1
• InChIKey: RJLWDRIIODCVSR-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 68.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine (CID 167317414) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine.

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

The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine is Cc1ccc2c3c(oc2c1-c1cccc[n+]1C)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1O3.

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

The InChIKey is RJLWDRIIODCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N5O2/c1-23-20-21-26-31(30(23)28-18-11-12-22-40(28)2)43-35-32(26)42-29-19-10-9-17-27(29)41(35)36-38-33(24-13-5-3-6-14-24)37-34(39-36)25-15-7-4-8-16-25/h3-22H,1-2H3/q+1.

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

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine has a molecular weight of 560.64 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-4-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 167317414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).