4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium

C138H136N8O4+4 — CID 163914072

IUPAC4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(CC5CCCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/2C35H35N2O.2C34H33N2O/c1-21-17-18-27-29-19-22(2)33(36-5)32(26-15-11-8-12-16-26)35(29)38-34(27)31(21)30-20-28(23(3)24(4)37(30)6)25-13-9-7-10-14-25;1-22-16-18-28-29-20-23(2)33(36-4)32(26-14-10-7-11-15-26)35(29)38-34(28)31(22)30-19-17-27(24(3)37(30)5)21-25-12-8-6-9-13-25;1-20-16-17-26-28-18-21(2)32(35-5)31(25-14-8-7-9-15-25)34(28)37-33(26)30(20)29-19-27(24-12-10-11-13-24)22(3)23(4)36(29)6;1-20-16-17-26-27-18-22(3)32(35-5)31(25-12-8-7-9-13-25)34(27)37-33(26)30(20)28-19-21(2)29(23(4)36(28)6)24-14-10-11-15-24/h8,11-12,15-20,25H,7,9-10,13-14H2,1-4,6H3;7,10-11,14-20,25H,6,8-9,12-13,21H2,1-3,5H3;7-9,14-19,24H,10-13H2,1-4,6H3;7-9,12-13,16-19,24H,10-11,14-15H2,1-4,6H3/q4*+1
InChIKeyZOFMCENGPIUMSP-UHFFFAOYSA-N
MW1970.66 g/mol
LogP37.29
Rot. Bonds13

About 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium

4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium (PubChem CID 163914072) has the molecular formula C138H136N8O4+4 and a molecular weight of 1970.66 g/mol. Its IUPAC name is 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium.

Molecular Properties

Compound Name4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium
PubChem CID163914072
Molecular FormulaC138H136N8O4+4
Molecular Weight1970.66 g/mol
Exact Mass1969.07
IUPAC Name4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(CC5CCCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/2C35H35N2O.2C34H33N2O/c1-21-17-18-27-29-19-22(2)33(36-5)32(26-15-11-8-12-16-26)35(29)38-34(27)31(21)30-20-28(23(3)24(4)37(30)6)25-13-9-7-10-14-25;1-22-16-18-28-29-20-23(2)33(36-4)32(26-14-10-7-11-15-26)35(29)38-34(28)31(22)30-19-17-27(24(3)37(30)5)21-25-12-8-6-9-13-25;1-20-16-17-26-28-18-21(2)32(35-5)31(25-14-8-7-9-15-25)34(28)37-33(26)30(20)29-19-27(24-12-10-11-13-24)22(3)23(4)36(29)6;1-20-16-17-26-27-18-22(3)32(35-5)31(25-12-8-7-9-13-25)34(27)37-33(26)30(20)28-19-21(2)29(23(4)36(28)6)24-14-10-11-15-24/h8,11-12,15-20,25H,7,9-10,13-14H2,1-4,6H3;7,10-11,14-20,25H,6,8-9,12-13,21H2,1-3,5H3;7-9,14-19,24H,10-13H2,1-4,6H3;7-9,12-13,16-19,24H,10-11,14-15H2,1-4,6H3/q4*+1
InChIKeyZOFMCENGPIUMSP-UHFFFAOYSA-N
XLogP37.29
TPSA85.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001970.66
LogP ≤ 537.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
CID 163577327
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
6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium
CID 163778331
3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium
CID 163615129
3-cyclohexyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium;[2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium-4-yl]-trimethylsilane;[6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium-3-yl]-trimethylsilane;[6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethylpyridin-1-ium-4-yl]-trimethylsilane
CID 163552578
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615295
2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615843
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium?
The IUPAC name of 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium (CID 163914072) is 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium.
What is the SMILES notation for 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium?
The canonical SMILES for 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium is [C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4cc(C5CCCCC5)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.[C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(CC5CCCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium?
The InChIKey is ZOFMCENGPIUMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H35N2O.2C34H33N2O/c1-21-17-18-27-29-19-22(2)33(36-5)32(26-15-11-8-12-16-26)35(29)38-34(27)31(21)30-20-28(23(3)24(4)37(30)6)25-13-9-7-10-14-25;1-22-16-18-28-29-20-23(2)33(36-4)32(26-14-10-7-11-15-26)35(29)38-34(28)31(22)30-19-17-27(24(3)37(30)5)21-25-12-8-6-9-13-25;1-20-16-17-26-28-18-21(2)32(35-5)31(25-14-8-7-9-15-25)34(28)37-33(26)30(20)29-19-27(24-12-10-11-13-24)22(3)23(4)36(29)6;1-20-16-17-26-27-18-22(3)32(35-5)31(25-12-8-7-9-13-25)34(27)37-33(26)30(20)28-19-21(2)29(23(4)36(28)6)24-14-10-11-15-24/h8,11-12,15-20,25H,7,9-10,13-14H2,1-4,6H3;7,10-11,14-20,25H,6,8-9,12-13,21H2,1-3,5H3;7-9,14-19,24H,10-13H2,1-4,6H3;7-9,12-13,16-19,24H,10-11,14-15H2,1-4,6H3/q4*+1.
What are the key properties of 4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium?
4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium has a molecular weight of 1970.66 g/mol, XLogP of 37.29, 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-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium is sourced from PubChem (CID 163914072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).