4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C27H27N2O+ — CID 154616240

IUPAC4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H27N2O/c1-17-12-13-20-25-22(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/h7-8,11-15,19H,4-6,9-10H2,1-3H3/q+1
InChIKeyBZEMUVKNFSJAPM-UHFFFAOYSA-N
MW395.53 g/mol
LogP6.61
Rot. Bonds2

About 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 154616240) has the molecular formula C27H27N2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID154616240
Molecular FormulaC27H27N2O+
Molecular Weight395.53 g/mol
Exact Mass395.21
IUPAC Name4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H27N2O/c1-17-12-13-20-25-22(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/h7-8,11-15,19H,4-6,9-10H2,1-3H3/q+1
InChIKeyBZEMUVKNFSJAPM-UHFFFAOYSA-N
XLogP6.61
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615253
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
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
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
CID 167358145
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
CID 166037969
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
7-cyclohexyl-2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252802
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 154616240) is 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is Cc1ccc2c(oc3c(C4CCCCC4)cc(C)c(C#N)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is BZEMUVKNFSJAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O/c1-17-12-13-20-25-22(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/h7-8,11-15,19H,4-6,9-10H2,1-3H3/q+1.
What are the key properties of 4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile has a molecular weight of 395.53 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 154616240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).