bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C77H71N5O2+4 — CID 160532980

About bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 160532980) has the molecular formula C77H71N5O2+4 and a molecular weight of 1098.45 g/mol. Its IUPAC name is bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 160532980
• Molecular Formula: C77H71N5O2+4
• Molecular Weight: 1098.45 g/mol
• Exact Mass: 1097.56
• IUPAC Name: bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.Cc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/2C20H20N.C19H16NO.C18H15N2O/c2*1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2;1-12-8-9-13-14-6-5-10-19-18(14)21-17(13)16(12)15-7-3-4-11-20(15)2/h2*4-14H,1-3H3;3-12H,1-2H3;3-11H,1-2H3/q4*+1
• InChIKey: LKECDBGXGNKLPJ-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 54.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.45
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 160532980) is bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.Cc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cccc[n+]1C.

What is the InChIKey of bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is LKECDBGXGNKLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N.C19H16NO.C18H15N2O/c2*1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2;1-12-8-9-13-14-6-5-10-19-18(14)21-17(13)16(12)15-7-3-4-11-20(15)2/h2*4-14H,1-3H3;3-12H,1-2H3;3-11H,1-2H3/q4*+1.

What are the key properties of bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1098.45 g/mol, XLogP of 17.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 160532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).