4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C108H108N8O4+4 — CID 159541261

IUPAC4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4CCCCC4)c(C)cc(C#N)c32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C.[C-]#[N+]c1c(C2CCCCC2)cc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1C.[C-]#[N+]c1cc2c(cc1C1CCCCC1)oc1c(-c3cccc[n+]3C)c(C)cc(C)c12
InChIInChI=1S/4C27H27N2O/c1-17-13-14-20-25-18(2)26(28-3)21(19-10-6-5-7-11-19)16-23(25)30-27(20)24(17)22-12-8-9-15-29(22)4;1-17-14-18(2)26(23-12-8-9-13-29(23)4)27-25(17)21-15-22(28-3)20(16-24(21)30-27)19-10-6-5-7-11-19;1-17-12-13-21-25-20(16-28)15-18(2)23(19-9-5-4-6-10-19)27(25)30-26(21)24(17)22-11-7-8-14-29(22)3;1-17-12-13-20-25-22(16-28)18(2)15-21(19-9-5-4-6-10-19)27(25)30-26(20)24(17)23-11-7-8-14-29(23)3/h2*8-9,12-16,19H,5-7,10-11H2,1-2,4H3;2*7-8,11-15,19H,4-6,9-10H2,1-3H3/q4*+1
InChIKeyJJPDDSXPHIXGFQ-UHFFFAOYSA-N
MW1582.10 g/mol
LogP27.81
Rot. Bonds8

About 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 159541261) has the molecular formula C108H108N8O4+4 and a molecular weight of 1582.10 g/mol. Its IUPAC name is 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID159541261
Molecular FormulaC108H108N8O4+4
Molecular Weight1582.10 g/mol
Exact Mass1580.85
IUPAC Name4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C4CCCCC4)c(C)cc(C#N)c32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C.[C-]#[N+]c1c(C2CCCCC2)cc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1C.[C-]#[N+]c1cc2c(cc1C1CCCCC1)oc1c(-c3cccc[n+]3C)c(C)cc(C)c12
InChIInChI=1S/4C27H27N2O/c1-17-13-14-20-25-18(2)26(28-3)21(19-10-6-5-7-11-19)16-23(25)30-27(20)24(17)22-12-8-9-15-29(22)4;1-17-14-18(2)26(23-12-8-9-13-29(23)4)27-25(17)21-15-22(28-3)20(16-24(21)30-27)19-10-6-5-7-11-19;1-17-12-13-21-25-20(16-28)15-18(2)23(19-9-5-4-6-10-19)27(25)30-26(21)24(17)22-11-7-8-14-29(22)3;1-17-12-13-20-25-22(16-28)18(2)15-21(19-9-5-4-6-10-19)27(25)30-26(20)24(17)23-11-7-8-14-29(23)3/h2*8-9,12-16,19H,5-7,10-11H2,1-2,4H3;2*7-8,11-15,19H,4-6,9-10H2,1-3H3/q4*+1
InChIKeyJJPDDSXPHIXGFQ-UHFFFAOYSA-N
XLogP27.81
TPSA124.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.10
LogP ≤ 527.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615253
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 162004494
2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615843
2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615295
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
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
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 159541261) is 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C4CCCCC4)c(C)cc(C#N)c32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C.[C-]#[N+]c1c(C2CCCCC2)cc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1C.[C-]#[N+]c1cc2c(cc1C1CCCCC1)oc1c(-c3cccc[n+]3C)c(C)cc(C)c12.
What is the InChIKey of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is JJPDDSXPHIXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H27N2O/c1-17-13-14-20-25-18(2)26(28-3)21(19-10-6-5-7-11-19)16-23(25)30-27(20)24(17)22-12-8-9-15-29(22)4;1-17-14-18(2)26(23-12-8-9-13-29(23)4)27-25(17)21-15-22(28-3)20(16-24(21)30-27)19-10-6-5-7-11-19;1-17-12-13-21-25-20(16-28)15-18(2)23(19-9-5-4-6-10-19)27(25)30-26(21)24(17)22-11-7-8-14-29(22)3;1-17-12-13-20-25-22(16-28)18(2)15-21(19-9-5-4-6-10-19)27(25)30-26(20)24(17)23-11-7-8-14-29(23)3/h2*8-9,12-16,19H,5-7,10-11H2,1-2,4H3;2*7-8,11-15,19H,4-6,9-10H2,1-3H3/q4*+1.
What are the key properties of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 1582.10 g/mol, XLogP of 27.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 159541261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).