4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C26H25N2O+ — CID 170252771

IUPAC4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2oc3c(C4CCCCC4)c(C#N)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C26H25N2O/c1-17-14-24-22(15-21(17)23-10-6-7-13-28(23)2)20-12-11-19(16-27)25(26(20)29-24)18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1
InChIKeyZGERNXPBSQPIHP-UHFFFAOYSA-N
MW381.50 g/mol
LogP6.31
Rot. Bonds2

About 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 170252771) has the molecular formula C26H25N2O+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID170252771
Molecular FormulaC26H25N2O+
Molecular Weight381.50 g/mol
Exact Mass381.20
IUPAC Name4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2oc3c(C4CCCCC4)c(C#N)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C26H25N2O/c1-17-14-24-22(15-21(17)23-10-6-7-13-28(23)2)20-12-11-19(16-27)25(26(20)29-24)18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1
InChIKeyZGERNXPBSQPIHP-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

3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-cyclohexyl-2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252802
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
2-(9-cyclohexyl-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(9-cyclohexyl-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium;1-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 162004494
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166038434
2-(5-cyclohexyl-2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 167365761

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 170252771) is 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1cc2oc3c(C4CCCCC4)c(C#N)ccc3c2cc1-c1cccc[n+]1C.
What is the InChIKey of 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is ZGERNXPBSQPIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O/c1-17-14-24-22(15-21(17)23-10-6-7-13-28(23)2)20-12-11-19(16-27)25(26(20)29-24)18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-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 4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 170252771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).