2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

C104H100N8O4+4 — CID 162004494

About 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 162004494) has the molecular formula C104H100N8O4+4 and a molecular weight of 1526.00 g/mol. Its IUPAC name is 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
• PubChem CID: 162004494
• Molecular Formula: C104H100N8O4+4
• Molecular Weight: 1526.00 g/mol
• Exact Mass: 1524.78
• IUPAC Name: 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
• SMILES: Cc1cc2c(cc1-c1cccc[n+]1C)oc1ccc(C#N)c(C3CCCCC3)c12.[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1cccc(C3CCCCC3)c12.[C-]#[N+]c1cc(C2CCCCC2)c2c(c1)oc1cc(-c3cccc[n+]3C)c(C)cc12.[C-]#[N+]c1ccc(C2CCCCC2)c2c1oc1cc(-c3cccc[n+]3C)c(C)cc12
• InChI: InChI=1S/4C26H25N2O/c1-17-16-20-24-19(18-10-5-4-6-11-18)12-9-14-22(24)29-26(20)25(27-2)23(17)21-13-7-8-15-28(21)3;1-17-15-21-24(16-20(17)23-11-7-8-14-28(23)3)29-26-22(27-2)13-12-19(25(21)26)18-9-5-4-6-10-18;1-17-13-22-24(16-20(17)23-11-7-8-12-28(23)3)29-25-15-19(27-2)14-21(26(22)25)18-9-5-4-6-10-18;1-17-14-21-24(15-20(17)22-10-6-7-13-28(22)2)29-23-12-11-19(16-27)25(26(21)23)18-8-4-3-5-9-18/h7-9,12-16,18H,4-6,10-11H2,1,3H3;2*7-8,11-16,18H,4-6,9-10H2,1,3H3;6-7,10-15,18H,3-5,8-9H2,1-2H3/q4*+1
• InChIKey: YJWWWPRIBXSCEG-UHFFFAOYSA-N
• XLogP: 27.26
• TPSA: 104.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1526.00
LogP ≤ 5	27.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?

The IUPAC name of 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (CID 162004494) is 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

What is the SMILES notation for 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?

The canonical SMILES for 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is Cc1cc2c(cc1-c1cccc[n+]1C)oc1ccc(C#N)c(C3CCCCC3)c12.[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1cccc(C3CCCCC3)c12.[C-]#[N+]c1cc(C2CCCCC2)c2c(c1)oc1cc(-c3cccc[n+]3C)c(C)cc12.[C-]#[N+]c1ccc(C2CCCCC2)c2c1oc1cc(-c3cccc[n+]3C)c(C)cc12.

What is the InChIKey of 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?

The InChIKey is YJWWWPRIBXSCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H25N2O/c1-17-16-20-24-19(18-10-5-4-6-11-18)12-9-14-22(24)29-26(20)25(27-2)23(17)21-13-7-8-15-28(21)3;1-17-15-21-24(16-20(17)23-11-7-8-14-28(23)3)29-26-22(27-2)13-12-19(25(21)26)18-9-5-4-6-10-18;1-17-13-22-24(16-20(17)23-11-7-8-12-28(23)3)29-25-15-19(27-2)14-21(26(22)25)18-9-5-4-6-10-18;1-17-14-21-24(15-20(17)22-10-6-7-13-28(22)2)29-23-12-11-19(16-27)25(26(21)23)18-8-4-3-5-9-18/h7-9,12-16,18H,4-6,10-11H2,1,3H3;2*7-8,11-16,18H,4-6,9-10H2,1,3H3;6-7,10-15,18H,3-5,8-9H2,1-2H3/q4*+1.

What are the key properties of 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?

2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile has a molecular weight of 1526.00 g/mol, XLogP of 27.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 162004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).