7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile

C26H19N2O+ — CID 167357518

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccccc4)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H19N2O/c1-17-11-12-21-20-14-13-19(18-8-4-3-5-9-18)22(16-27)25(20)29-26(21)24(17)23-10-6-7-15-28(23)2/h3-15H,1-2H3/q+1
InChIKeyYCXFVALTNNPREG-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.92
Rot. Bonds2

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile (PubChem CID 167357518) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
PubChem CID167357518
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(-c4ccccc4)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C26H19N2O/c1-17-11-12-21-20-14-13-19(18-8-4-3-5-9-18)22(16-27)25(20)29-26(21)24(17)23-10-6-7-15-28(23)2/h3-15H,1-2H3/q+1
InChIKeyYCXFVALTNNPREG-UHFFFAOYSA-N
XLogP5.92
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.92
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

3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
CID 167358145
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile (CID 167357518) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4ccccc4)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile?
The InChIKey is YCXFVALTNNPREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-17-11-12-21-20-14-13-19(18-8-4-3-5-9-18)22(16-27)25(20)29-26(21)24(17)23-10-6-7-15-28(23)2/h3-15H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile has a molecular weight of 375.45 g/mol, XLogP of 5.92, 2 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)-3-phenyldibenzofuran-4-carbonitrile is sourced from PubChem (CID 167357518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).