2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile

C27H21N2O+ — CID 166043452

IUPAC2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4C#N)cccc23)c1
InChIInChI=1S/C27H21N2O/c1-17-13-14-29(3)24(15-17)25-18(2)11-12-23-22-10-6-9-21(26(22)30-27(23)25)20-8-5-4-7-19(20)16-28/h4-15H,1-3H3/q+1
InChIKeyLBBMJKNSFCEDKJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.23
Rot. Bonds2

About 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile

2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile (PubChem CID 166043452) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
PubChem CID166043452
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4C#N)cccc23)c1
InChIInChI=1S/C27H21N2O/c1-17-13-14-29(3)24(15-17)25-18(2)11-12-23-22-10-6-9-21(26(22)30-27(23)25)20-8-5-4-7-19(20)16-28/h4-15H,1-3H3/q+1
InChIKeyLBBMJKNSFCEDKJ-UHFFFAOYSA-N
XLogP6.23
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.23
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-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-5-trimethylgermylbenzonitrile
CID 166043450
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile?
The IUPAC name of 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile (CID 166043452) is 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile.
What is the SMILES notation for 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile?
The canonical SMILES for 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4C#N)cccc23)c1.
What is the InChIKey of 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile?
The InChIKey is LBBMJKNSFCEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-13-14-29(3)24(15-17)25-18(2)11-12-23-22-10-6-9-21(26(22)30-27(23)25)20-8-5-4-7-19(20)16-28/h4-15H,1-3H3/q+1.
What are the key properties of 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile?
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile has a molecular weight of 389.48 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile is sourced from PubChem (CID 166043452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).