4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C35H33N2O+ — CID 166051011

IUPAC4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5c4CCC5C4CCCCC4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H33N2O/c1-22-14-16-29-30-17-15-24(21-36)33(35(30)38-34(29)32(22)31-13-6-7-20-37(31)2)28-12-8-11-26-25(18-19-27(26)28)23-9-4-3-5-10-23/h6-8,11-17,20,23,25H,3-5,9-10,18-19H2,1-2H3/q+1
InChIKeyOOOBGQZEWHOXJX-UHFFFAOYSA-N
MW497.66 g/mol
LogP8.53
Rot. Bonds3

About 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051011) has the molecular formula C35H33N2O+ and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID166051011
Molecular FormulaC35H33N2O+
Molecular Weight497.66 g/mol
Exact Mass497.26
IUPAC Name4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5c4CCC5C4CCCCC4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H33N2O/c1-22-14-16-29-30-17-15-24(21-36)33(35(30)38-34(29)32(22)31-13-6-7-20-37(31)2)28-12-8-11-26-25(18-19-27(26)28)23-9-4-3-5-10-23/h6-8,11-17,20,23,25H,3-5,9-10,18-19H2,1-2H3/q+1
InChIKeyOOOBGQZEWHOXJX-UHFFFAOYSA-N
XLogP8.53
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 58.53
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-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051127
4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051829
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051618
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051410
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051251
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558
4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051396
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051011) is 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4cccc5c4CCC5C4CCCCC4)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is OOOBGQZEWHOXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O/c1-22-14-16-29-30-17-15-24(21-36)33(35(30)38-34(29)32(22)31-13-6-7-20-37(31)2)28-12-8-11-26-25(18-19-27(26)28)23-9-4-3-5-10-23/h6-8,11-17,20,23,25H,3-5,9-10,18-19H2,1-2H3/q+1.
What are the key properties of 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 497.66 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).