4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile

C31H28N3O+ — CID 166037969

IUPAC4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(C#N)ncc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H28N3O/c1-20-11-16-24-25-19-33-26(18-32)29(23-14-12-22(13-15-23)21-8-4-3-5-9-21)31(25)35-30(24)28(20)27-10-6-7-17-34(27)2/h6-7,10-17,19,21H,3-5,8-9H2,1-2H3/q+1
InChIKeyRXBDXMPQKILFSX-UHFFFAOYSA-N
MW458.59 g/mol
LogP7.37
Rot. Bonds3

About 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile

4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile (PubChem CID 166037969) has the molecular formula C31H28N3O+ and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
PubChem CID166037969
Molecular FormulaC31H28N3O+
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(C#N)ncc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H28N3O/c1-20-11-16-24-25-19-33-26(18-32)29(23-14-12-22(13-15-23)21-8-4-3-5-9-21)31(25)35-30(24)28(20)27-10-6-7-17-34(27)2/h6-7,10-17,19,21H,3-5,8-9H2,1-2H3/q+1
InChIKeyRXBDXMPQKILFSX-UHFFFAOYSA-N
XLogP7.37
TPSA53.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615253
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane
CID 166037672

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile (CID 166037969) is 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(C#N)ncc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile?
The InChIKey is RXBDXMPQKILFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3O/c1-20-11-16-24-25-19-33-26(18-32)29(23-14-12-22(13-15-23)21-8-4-3-5-9-21)31(25)35-30(24)28(20)27-10-6-7-17-34(27)2/h6-7,10-17,19,21H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile?
4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile has a molecular weight of 458.59 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 166037969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).