2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C104H92N8O4+4 — CID 160642410

About 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 160642410) has the molecular formula C104H92N8O4+4 and a molecular weight of 1517.93 g/mol. Its IUPAC name is 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• PubChem CID: 160642410
• Molecular Formula: C104H92N8O4+4
• Molecular Weight: 1517.93 g/mol
• Exact Mass: 1516.72
• IUPAC Name: 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1c(-c2ccccc2)cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1cc(-c2ccccc2)c2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1cc(CC(C)C)c2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)cc(CC(C)C)c32)c1C
• InChI: InChI=1S/2C27H21N2O.2C25H25N2O/c1-17-13-14-20-22-16-21(19-10-6-5-7-11-19)25(28-3)18(2)26(22)30-27(20)24(17)23-12-8-9-15-29(23)4;1-17-13-14-20-25-21(19-10-6-5-7-11-19)16-22(28-3)18(2)26(25)30-27(20)24(17)23-12-8-9-15-29(23)4;1-15(2)13-18-14-16(3)22(21-9-7-8-12-27(21)6)25-23(18)19-10-11-20(26-5)17(4)24(19)28-25;1-15(2)13-18-14-20(26-5)17(4)24-23(18)19-11-10-16(3)22(25(19)28-24)21-9-7-8-12-27(21)6/h2*5-16H,1-2,4H3;2*7-12,14-15H,13H2,1-4,6H3/q4*+1
• InChIKey: JCNVBYHIZVMVSX-UHFFFAOYSA-N
• XLogP: 26.71
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1517.93
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 160642410) is 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2ccccc2)cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1cc(-c2ccccc2)c2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1cc(CC(C)C)c2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.[C-]#[N+]c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)cc(CC(C)C)c32)c1C.

What is the InChIKey of 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The InChIKey is JCNVBYHIZVMVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21N2O.2C25H25N2O/c1-17-13-14-20-22-16-21(19-10-6-5-7-11-19)25(28-3)18(2)26(22)30-27(20)24(17)23-12-8-9-15-29(23)4;1-17-13-14-20-25-21(19-10-6-5-7-11-19)16-22(28-3)18(2)26(25)30-27(20)24(17)23-12-8-9-15-29(23)4;1-15(2)13-18-14-16(3)22(21-9-7-8-12-27(21)6)25-23(18)19-10-11-20(26-5)17(4)24(19)28-25;1-15(2)13-18-14-20(26-5)17(4)24-23(18)19-11-10-16(3)22(25(19)28-24)21-9-7-8-12-27(21)6/h2*5-16H,1-2,4H3;2*7-12,14-15H,13H2,1-4,6H3/q4*+1.

What are the key properties of 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 1517.93 g/mol, XLogP of 26.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 160642410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).