2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C26H25N2O+ — CID 154615253

IUPAC2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3ccc(C4CCCCC4)c(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H25N2O/c1-17-11-12-20-25-21(16-27)19(18-8-4-3-5-9-18)13-14-23(25)29-26(20)24(17)22-10-6-7-15-28(22)2/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1
InChIKeyFHYRXAJCWQXWCS-UHFFFAOYSA-N
MW381.50 g/mol
LogP6.31
Rot. Bonds2

About 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 154615253) has the molecular formula C26H25N2O+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID154615253
Molecular FormulaC26H25N2O+
Molecular Weight381.50 g/mol
Exact Mass381.20
IUPAC Name2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3ccc(C4CCCCC4)c(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H25N2O/c1-17-11-12-20-25-21(16-27)19(18-8-4-3-5-9-18)13-14-23(25)29-26(20)24(17)22-10-6-7-15-28(22)2/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1
InChIKeyFHYRXAJCWQXWCS-UHFFFAOYSA-N
XLogP6.31
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 56.31
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-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-cyclohexyl-2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252802
4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
CID 166037969
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
CID 167358145
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051011
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-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 154615253) is 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is Cc1ccc2c(oc3ccc(C4CCCCC4)c(C#N)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is FHYRXAJCWQXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O/c1-17-11-12-20-25-21(16-27)19(18-8-4-3-5-9-18)13-14-23(25)29-26(20)24(17)22-10-6-7-15-28(22)2/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile has a molecular weight of 381.50 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 154615253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).