4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C36H35N2O+ — CID 166051127

About 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051127) has the molecular formula C36H35N2O+ and a molecular weight of 511.69 g/mol. Its IUPAC name is 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051127
• Molecular Formula: C36H35N2O+
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)CCCC5C4CCCCC4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C36H35N2O/c1-23-14-17-30-31-19-16-27(22-37)34(36(31)39-35(30)33(23)32-13-6-7-20-38(32)2)26-15-18-29-25(21-26)11-8-12-28(29)24-9-4-3-5-10-24/h6-7,13-21,24,28H,3-5,8-12H2,1-2H3/q+1
• InChIKey: NKSYSLHHNDKEPX-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051127) is 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)CCCC5C4CCCCC4)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is NKSYSLHHNDKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N2O/c1-23-14-17-30-31-19-16-27(22-37)34(36(31)39-35(30)33(23)32-13-6-7-20-38(32)2)26-15-18-29-25(21-26)11-8-12-28(29)24-9-4-3-5-10-24/h6-7,13-21,24,28H,3-5,8-12H2,1-2H3/q+1.

What are the key properties of 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 511.69 g/mol, XLogP of 8.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).