2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium

C78H61F5N3O3+3 — CID 158757857

About 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium (PubChem CID 158757857) has the molecular formula C78H61F5N3O3+3 and a molecular weight of 1183.35 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 158757857
• Molecular Formula: C78H61F5N3O3+3
• Molecular Weight: 1183.35 g/mol
• Exact Mass: 1182.46
• IUPAC Name: 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1cc(-c2c(C)cc(F)c3c2oc2cc(F)ccc23)[n+](C)cc1-c1ccccc1.Cc1ccccc1-c1ccc(-c2c(C)ccc3c2oc2cc(F)cc(F)c23)[n+](C)c1.Cc1ccccc1-c1ccc(-c2c(C)ccc3c2oc2cc(F)ccc23)[n+](C)c1
• InChI: InChI=1S/2C26H20F2NO.C26H21FNO/c1-15-6-4-5-7-19(15)17-9-11-22(29(3)14-17)24-16(2)8-10-20-25-21(28)12-18(27)13-23(25)30-26(20)24;1-15-12-22(29(3)14-20(15)17-7-5-4-6-8-17)24-16(2)11-21(28)25-19-10-9-18(27)13-23(19)30-26(24)25;1-16-6-4-5-7-20(16)18-9-13-23(28(3)15-18)25-17(2)8-11-22-21-12-10-19(27)14-24(21)29-26(22)25/h2*4-14H,1-3H3;4-15H,1-3H3/q3*+1
• InChIKey: ZATOXHBHLHJFGT-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 51.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.35
LogP ≤ 5	19.78
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 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium (CID 158757857) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium is Cc1cc(-c2c(C)cc(F)c3c2oc2cc(F)ccc23)[n+](C)cc1-c1ccccc1.Cc1ccccc1-c1ccc(-c2c(C)ccc3c2oc2cc(F)cc(F)c23)[n+](C)c1.Cc1ccccc1-c1ccc(-c2c(C)ccc3c2oc2cc(F)ccc23)[n+](C)c1.

What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium?

The InChIKey is ZATOXHBHLHJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20F2NO.C26H21FNO/c1-15-6-4-5-7-19(15)17-9-11-22(29(3)14-17)24-16(2)8-10-20-25-21(28)12-18(27)13-23(25)30-26(20)24;1-15-12-22(29(3)14-20(15)17-7-5-4-6-8-17)24-16(2)11-21(28)25-19-10-9-18(27)13-23(19)30-26(24)25;1-16-6-4-5-7-20(16)18-9-13-23(28(3)15-18)25-17(2)8-11-22-21-12-10-19(27)14-24(21)29-26(22)25/h2*4-14H,1-3H3;4-15H,1-3H3/q3*+1.

What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium?

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1183.35 g/mol, XLogP of 19.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 158757857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).