4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C35H41N2O+ — CID 166038434

IUPAC4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(C4CCC(C5CCCCC5)CC4)c(C#N)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C35H41N2O/c1-22(2)27-18-19-37(4)31(20-27)32-23(3)10-16-29-30-17-15-28(21-36)33(35(30)38-34(29)32)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h10,15-20,22,24-26H,5-9,11-14H2,1-4H3/q+1
InChIKeyGRJCPCGITAFYKR-UHFFFAOYSA-N
MW505.73 g/mol
LogP9.24
Rot. Bonds4

About 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166038434) has the molecular formula C35H41N2O+ and a molecular weight of 505.73 g/mol. Its IUPAC name is 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID166038434
Molecular FormulaC35H41N2O+
Molecular Weight505.73 g/mol
Exact Mass505.32
IUPAC Name4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(C4CCC(C5CCCCC5)CC4)c(C#N)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C35H41N2O/c1-22(2)27-18-19-37(4)31(20-27)32-23(3)10-16-29-30-17-15-28(21-36)33(35(30)38-34(29)32)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h10,15-20,22,24-26H,5-9,11-14H2,1-4H3/q+1
InChIKeyGRJCPCGITAFYKR-UHFFFAOYSA-N
XLogP9.24
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 59.24
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

4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123206430
7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849427
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
CID 166037572
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166038434) is 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(C4CCC(C5CCCCC5)CC4)c(C#N)ccc32)c1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is GRJCPCGITAFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N2O/c1-22(2)27-18-19-37(4)31(20-27)32-23(3)10-16-29-30-17-15-28(21-36)33(35(30)38-34(29)32)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h10,15-20,22,24-26H,5-9,11-14H2,1-4H3/q+1.
What are the key properties of 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 505.73 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).