4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium

C134H128N8O4+4 — CID 163615127

About 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium

4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium (PubChem CID 163615127) has the molecular formula C134H128N8O4+4 and a molecular weight of 1934.67 g/mol. Its IUPAC name is 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium
• PubChem CID: 163615127
• Molecular Formula: C134H128N8O4+4
• Molecular Weight: 1934.67 g/mol
• Exact Mass: 1933.13
• IUPAC Name: 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5CCCC5)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5CCCCC5)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC5CCCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/2C34H33N2O.2C33H31N2O/c1-21-16-17-26-27-18-19-29(35-4)32(25-14-10-7-11-15-25)34(27)37-33(26)31(21)30-20-28(22(2)23(3)36(30)5)24-12-8-6-9-13-24;1-22-15-17-27-28-18-19-29(35-3)32(25-13-9-6-10-14-25)34(28)37-33(27)31(22)30-20-16-26(23(2)36(30)4)21-24-11-7-5-8-12-24;1-20-15-16-25-26-17-18-28(34-4)31(24-13-7-6-8-14-24)33(26)36-32(25)30(20)29-19-27(23-11-9-10-12-23)21(2)22(3)35(29)5;1-20-15-16-25-26-17-18-27(34-4)31(24-11-7-6-8-12-24)33(26)36-32(25)30(20)28-19-21(2)29(22(3)35(28)5)23-13-9-10-14-23/h7,10-11,14-20,24H,6,8-9,12-13H2,1-3,5H3;6,9-10,13-20,24H,5,7-8,11-12,21H2,1-2,4H3;6-8,13-19,23H,9-12H2,1-3,5H3;6-8,11-12,15-19,23H,9-10,13-14H2,1-3,5H3/q4*+1/i7D,10D,11D,14D,15D;6D,9D,10D,13D,14D;6D,7D,8D,13D,14D;6D,7D,8D,11D,12D
• InChIKey: MJKNOMUWJJPEGT-VZDWRJIZSA-N
• XLogP: 36.06
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1934.67
LogP ≤ 5	36.06
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 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium?

The IUPAC name of 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium (CID 163615127) is 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium.

What is the SMILES notation for 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium?

The canonical SMILES for 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5CCCC5)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5CCCCC5)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC5CCCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].

What is the InChIKey of 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium?

The InChIKey is MJKNOMUWJJPEGT-VZDWRJIZSA-N. The full InChI is InChI=1S/2C34H33N2O.2C33H31N2O/c1-21-16-17-26-27-18-19-29(35-4)32(25-14-10-7-11-15-25)34(27)37-33(26)31(21)30-20-28(22(2)23(3)36(30)5)24-12-8-6-9-13-24;1-22-15-17-27-28-18-19-29(35-3)32(25-13-9-6-10-14-25)34(28)37-33(27)31(22)30-20-16-26(23(2)36(30)4)21-24-11-7-5-8-12-24;1-20-15-16-25-26-17-18-28(34-4)31(24-13-7-6-8-14-24)33(26)36-32(25)30(20)29-19-27(23-11-9-10-12-23)21(2)22(3)35(29)5;1-20-15-16-25-26-17-18-27(34-4)31(24-11-7-6-8-12-24)33(26)36-32(25)30(20)28-19-21(2)29(22(3)35(28)5)23-13-9-10-14-23/h7,10-11,14-20,24H,6,8-9,12-13H2,1-3,5H3;6,9-10,13-20,24H,5,7-8,11-12,21H2,1-2,4H3;6-8,13-19,23H,9-12H2,1-3,5H3;6-8,11-12,15-19,23H,9-10,13-14H2,1-3,5H3/q4*+1/i7D,10D,11D,14D,15D;6D,9D,10D,13D,14D;6D,7D,8D,13D,14D;6D,7D,8D,11D,12D.

What are the key properties of 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium?

4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium has a molecular weight of 1934.67 g/mol, XLogP of 36.06, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium is sourced from PubChem (CID 163615127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).