4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium

C₅₆H₄₇F₂N₃O₂+2 — CID 159543107

About 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium

4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 159543107) has the molecular formula C₅₆H₄₇F₂N₃O₂+2 and a molecular weight of 832.01 g/mol. Its IUPAC name is 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
• PubChem CID: 159543107
• Molecular Formula: C₅₆H₄₇F₂N₃O₂+2
• Molecular Weight: 832.01 g/mol
• Exact Mass: 831.36
• IUPAC Name: 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C#N)cc4)c(F)ccc23)c1.Cc1ccc(-c2c(F)ccc3c2oc2c(-c4cc(C(C)C)cc[n+]4C)c(C)ccc23)cc1
• InChI: InChI=1S/C29H27FNO.C27H20FN2O/c1-17(2)21-14-15-31(5)25(16-21)26-19(4)8-11-22-23-12-13-24(30)27(29(23)32-28(22)26)20-9-6-18(3)7-10-20;1-16-12-13-30(3)23(14-16)24-17(2)4-9-20-21-10-11-22(28)25(27(21)31-26(20)24)19-7-5-18(15-29)6-8-19/h6-17H,1-5H3;4-14H,1-3H3/q2*+1
• InChIKey: GHCDHTRDWQBMMQ-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 57.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.01
LogP ≤ 5	14.00
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 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?

The IUPAC name of 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium (CID 159543107) is 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?

The canonical SMILES for 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C#N)cc4)c(F)ccc23)c1.Cc1ccc(-c2c(F)ccc3c2oc2c(-c4cc(C(C)C)cc[n+]4C)c(C)ccc23)cc1.

What is the InChIKey of 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?

The InChIKey is GHCDHTRDWQBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO.C27H20FN2O/c1-17(2)21-14-15-31(5)25(16-21)26-19(4)8-11-22-23-12-13-24(30)27(29(23)32-28(22)26)20-9-6-18(3)7-10-20;1-16-12-13-30(3)23(14-16)24-17(2)4-9-20-21-10-11-22(28)25(27(21)31-26(20)24)19-7-5-18(15-29)6-8-19/h6-17H,1-5H3;4-14H,1-3H3/q2*+1.

What are the key properties of 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?

4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 832.01 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,4-dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 159543107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159543107 — identifiers, structure, computed properties (public domain)

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