2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C₁₁₆H₁₀₇N₁₀O₅+5 — CID 157211924

About 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 157211924) has the molecular formula C₁₁₆H₁₀₇N₁₀O₅+5 and a molecular weight of 1721.20 g/mol. Its IUPAC name is 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• PubChem CID: 157211924
• Molecular Formula: C₁₁₆H₁₀₇N₁₀O₅+5
• Molecular Weight: 1721.20 g/mol
• Exact Mass: 1719.84
• IUPAC Name: 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1c(C)c(C(C)C)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1c(C)cc(C(C)C)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1c(C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(C(C)C)c12.[C-]#[N+]c1cc(C)c(C)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1ccc(C)c2c1oc1c(-c3cccc[n+]3C)c(C)cc(C)c12
• InChI: InChI=1S/3C24H23N2O.2C22H19N2O/c1-14(2)18-13-19-17-11-10-15(3)21(20-9-7-8-12-26(20)6)23(17)27-24(19)22(25-5)16(18)4;1-14(2)18-13-16(4)20(19-9-7-8-12-26(19)6)24-21(18)17-11-10-15(3)22(25-5)23(17)27-24;1-14(2)18-13-16(4)22(25-5)24-21(18)17-11-10-15(3)20(23(17)27-24)19-9-7-8-12-26(19)6;1-13-9-10-16-20-15(3)14(2)12-17(23-4)22(20)25-21(16)19(13)18-8-6-7-11-24(18)5;1-13-9-10-16(23-4)21-19(13)20-15(3)12-14(2)18(22(20)25-21)17-8-6-7-11-24(17)5/h3*7-14H,1-4,6H3;2*6-12H,1-3,5H3/q5*+1
• InChIKey: FDILOOWWNAPHDL-UHFFFAOYSA-N
• XLogP: 30.21
• TPSA: 106.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1721.20
LogP ≤ 5	30.21
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-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 157211924) is 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(C)c(C(C)C)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1c(C)cc(C(C)C)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1c(C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(C(C)C)c12.[C-]#[N+]c1cc(C)c(C)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.[C-]#[N+]c1ccc(C)c2c1oc1c(-c3cccc[n+]3C)c(C)cc(C)c12.

What is the InChIKey of 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The InChIKey is FDILOOWWNAPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H23N2O.2C22H19N2O/c1-14(2)18-13-19-17-11-10-15(3)21(20-9-7-8-12-26(20)6)23(17)27-24(19)22(25-5)16(18)4;1-14(2)18-13-16(4)20(19-9-7-8-12-26(19)6)24-21(18)17-11-10-15(3)22(25-5)23(17)27-24;1-14(2)18-13-16(4)22(25-5)24-21(18)17-11-10-15(3)20(23(17)27-24)19-9-7-8-12-26(19)6;1-13-9-10-16-20-15(3)14(2)12-17(23-4)22(20)25-21(16)19(13)18-8-6-7-11-24(18)5;1-13-9-10-16(23-4)21-19(13)20-15(3)12-14(2)18(22(20)25-21)17-8-6-7-11-24(17)5/h3*7-14H,1-4,6H3;2*6-12H,1-3,5H3/q5*+1.

What are the key properties of 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 1721.20 g/mol, XLogP of 30.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-isocyano-3,7-dimethyl-1-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-8-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,7-dimethyl-9-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-1,3,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,8,9-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 157211924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157211924 — identifiers, structure, computed properties (public domain)

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