4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C33H28N3O+ — CID 166043487

About 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166043487) has the molecular formula C33H28N3O+ and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166043487
• Molecular Formula: C33H28N3O+
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.22
• IUPAC Name: 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c(C#N)c4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C33H28N3O/c1-21-11-14-27-28-16-13-24(19-34)31(33(28)37-32(27)30(21)29-10-6-7-17-36(29)2)23-12-15-26(25(18-23)20-35)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9H2,1-2H3/q+1
• InChIKey: XLBAENCRPJXRGS-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 64.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	7.84
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-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166043487) is 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c(C#N)c4)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is XLBAENCRPJXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N3O/c1-21-11-14-27-28-16-13-24(19-34)31(33(28)37-32(27)30(21)29-10-6-7-17-36(29)2)23-12-15-26(25(18-23)20-35)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9H2,1-2H3/q+1.

What are the key properties of 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 482.61 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166043487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).