6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile

C39H35N2O+ — CID 166037796

IUPAC6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C39H35N2O/c1-25-21-22-41(3)35(23-25)36-26(2)9-19-33-34-20-18-32(24-40)37(39(34)42-38(33)36)31-16-14-30(15-17-31)29-12-10-28(11-13-29)27-7-5-4-6-8-27/h4-9,14-23,28-29H,10-13H2,1-3H3/q+1
InChIKeyZZKNJLWOJMUFDV-UHFFFAOYSA-N
MW547.72 g/mol
LogP9.67
Rot. Bonds4

About 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 166037796) has the molecular formula C39H35N2O+ and a molecular weight of 547.72 g/mol. Its IUPAC name is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID166037796
Molecular FormulaC39H35N2O+
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C39H35N2O/c1-25-21-22-41(3)35(23-25)36-26(2)9-19-33-34-20-18-32(24-40)37(39(34)42-38(33)36)31-16-14-30(15-17-31)29-12-10-28(11-13-29)27-7-5-4-6-8-27/h4-9,14-23,28-29H,10-13H2,1-3H3/q+1
InChIKeyZZKNJLWOJMUFDV-UHFFFAOYSA-N
XLogP9.67
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 59.67
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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
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
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
CID 166037706
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile (CID 166037796) is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc23)c1.
What is the InChIKey of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is ZZKNJLWOJMUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N2O/c1-25-21-22-41(3)35(23-25)36-26(2)9-19-33-34-20-18-32(24-40)37(39(34)42-38(33)36)31-16-14-30(15-17-31)29-12-10-28(11-13-29)27-7-5-4-6-8-27/h4-9,14-23,28-29H,10-13H2,1-3H3/q+1.
What are the key properties of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 547.72 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).