1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline

C40H34N5O+ — CID 167317372

About 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline

1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline (PubChem CID 167317372) has the molecular formula C40H34N5O+ and a molecular weight of 600.75 g/mol. Its IUPAC name is 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

• Compound Name: 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline
• PubChem CID: 167317372
• Molecular Formula: C40H34N5O+
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.28
• IUPAC Name: 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline
• SMILES: Cc1ccc(-c2c(C)ccc3oc4c(c23)C(C)(C)c2ccccc2N4c2nc(-c3ccccc3)nc(-c3ccccc3)n2)[n+](C)c1
• InChI: InChI=1S/C40H34N5O/c1-25-20-22-31(44(5)24-25)33-26(2)21-23-32-34(33)35-38(46-32)45(30-19-13-12-18-29(30)40(35,3)4)39-42-36(27-14-8-6-9-15-27)41-37(43-39)28-16-10-7-11-17-28/h6-24H,1-5H3/q+1
• InChIKey: OWWVNSCMIOPJHQ-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 58.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	9.17
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 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline?

The IUPAC name of 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline (CID 167317372) is 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline.

What is the SMILES notation for 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline?

The canonical SMILES for 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline is Cc1ccc(-c2c(C)ccc3oc4c(c23)C(C)(C)c2ccccc2N4c2nc(-c3ccccc3)nc(-c3ccccc3)n2)[n+](C)c1.

What is the InChIKey of 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline?

The InChIKey is OWWVNSCMIOPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N5O/c1-25-20-22-31(44(5)24-25)33-26(2)21-23-32-34(33)35-38(46-32)45(30-19-13-12-18-29(30)40(35,3)4)39-42-36(27-14-8-6-9-15-27)41-37(43-39)28-16-10-7-11-17-28/h6-24H,1-5H3/q+1.

What are the key properties of 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline?

1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline has a molecular weight of 600.75 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,5-dimethylpyridin-1-ium-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,11,11-trimethyl-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 167317372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).