2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile

C116H100N8O4+4 — CID 158418210

About 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile

2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile (PubChem CID 158418210) has the molecular formula C116H100N8O4+4 and a molecular weight of 1670.13 g/mol. Its IUPAC name is 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile
• PubChem CID: 158418210
• Molecular Formula: C116H100N8O4+4
• Molecular Weight: 1670.13 g/mol
• Exact Mass: 1668.78
• IUPAC Name: 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile
• SMILES: Cc1cc(C#N)c2c(oc3cc(-c4ccc(C(C)C)cc4)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc(-c4ccc(C(C)C)cc4)cc(C#N)c32)c1-c1cccc[n+]1C.[C-]#[N+]c1cc(-c2ccc(C(C)C)cc2)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1cc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2cc1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/4C29H25N2O/c1-18(2)20-10-12-21(13-11-20)22-16-24-23-14-9-19(3)27(26-8-6-7-15-31(26)5)29(23)32-28(24)25(17-22)30-4;1-18(2)20-10-12-21(13-11-20)23-16-24-22-14-9-19(3)28(26-8-6-7-15-31(26)5)29(22)32-27(24)17-25(23)30-4;1-18(2)20-9-11-21(12-10-20)22-15-23(17-30)28-24-13-8-19(3)27(29(24)32-26(28)16-22)25-7-5-6-14-31(25)4;1-18(2)20-8-10-21(11-9-20)22-12-13-24-26(16-22)32-29-27(25-7-5-6-14-31(25)4)19(3)15-23(17-30)28(24)29/h2*6-18H,1-3,5H3;2*5-16,18H,1-4H3/q4*+1
• InChIKey: CUWHEXRATPGFJU-UHFFFAOYSA-N
• XLogP: 29.55
• TPSA: 124.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.13
LogP ≤ 5	29.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile?

The IUPAC name of 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile (CID 158418210) is 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile.

What is the SMILES notation for 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile?

The canonical SMILES for 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile is Cc1cc(C#N)c2c(oc3cc(-c4ccc(C(C)C)cc4)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc(-c4ccc(C(C)C)cc4)cc(C#N)c32)c1-c1cccc[n+]1C.[C-]#[N+]c1cc(-c2ccc(C(C)C)cc2)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1cc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2cc1-c1ccc(C(C)C)cc1.

What is the InChIKey of 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile?

The InChIKey is CUWHEXRATPGFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C29H25N2O/c1-18(2)20-10-12-21(13-11-20)22-16-24-23-14-9-19(3)27(26-8-6-7-15-31(26)5)29(23)32-28(24)25(17-22)30-4;1-18(2)20-10-12-21(13-11-20)23-16-24-22-14-9-19(3)28(26-8-6-7-15-31(26)5)29(22)32-27(24)17-25(23)30-4;1-18(2)20-9-11-21(12-10-20)22-15-23(17-30)28-24-13-8-19(3)27(29(24)32-26(28)16-22)25-7-5-6-14-31(25)4;1-18(2)20-8-10-21(11-9-20)22-12-13-24-26(16-22)32-29-27(25-7-5-6-14-31(25)4)19(3)15-23(17-30)28(24)29/h2*6-18H,1-3,5H3;2*5-16,18H,1-4H3/q4*+1.

What are the key properties of 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile?

2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile has a molecular weight of 1670.13 g/mol, XLogP of 29.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3-methyl-8-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-7-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-propan-2-ylphenyl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 158418210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).