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

C38H33N2O+ — CID 166038206

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C38H33N2O/c1-25-11-21-32-33-22-20-31(24-39)36(38(33)41-37(32)35(25)34-10-6-7-23-40(34)2)30-18-16-29(17-19-30)28-14-12-27(13-15-28)26-8-4-3-5-9-26/h3-11,16-23,27-28H,12-15H2,1-2H3/q+1
InChIKeyFCYMAPZPXMSQLX-UHFFFAOYSA-N
MW533.70 g/mol
LogP9.37
Rot. Bonds4

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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 166038206) has the molecular formula C38H33N2O+ and a molecular weight of 533.70 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID166038206
Molecular FormulaC38H33N2O+
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C38H33N2O/c1-25-11-21-32-33-22-20-31(24-39)36(38(33)41-37(32)35(25)34-10-6-7-23-40(34)2)30-18-16-29(17-19-30)28-14-12-27(13-15-28)26-8-4-3-5-9-26/h3-11,16-23,27-28H,12-15H2,1-2H3/q+1
InChIKeyFCYMAPZPXMSQLX-UHFFFAOYSA-N
XLogP9.37
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 59.37
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

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
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)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
CID 166037706
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
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)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile (CID 166038206) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(C5CCC(c6ccccc6)CC5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is FCYMAPZPXMSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N2O/c1-25-11-21-32-33-22-20-31(24-39)36(38(33)41-37(32)35(25)34-10-6-7-23-40(34)2)30-18-16-29(17-19-30)28-14-12-27(13-15-28)26-8-4-3-5-9-26/h3-11,16-23,27-28H,12-15H2,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 533.70 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).