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

C29H27N2OSi+ — CID 174133821

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3cc(-c4ccc([Si](C)(C)C)cc4)c(C#N)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27N2OSi/c1-19-9-14-23-25-16-21(18-30)24(20-10-12-22(13-11-20)33(3,4)5)17-27(25)32-29(23)28(19)26-8-6-7-15-31(26)2/h6-17H,1-5H3/q+1
InChIKeyZOTYXOIPGGXFPR-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.47
Rot. Bonds3

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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile (PubChem CID 174133821) has the molecular formula C29H27N2OSi+ and a molecular weight of 447.63 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
PubChem CID174133821
Molecular FormulaC29H27N2OSi+
Molecular Weight447.63 g/mol
Exact Mass447.19
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3cc(-c4ccc([Si](C)(C)C)cc4)c(C#N)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27N2OSi/c1-19-9-14-23-25-16-21(18-30)24(20-10-12-22(13-11-20)33(3,4)5)17-27(25)32-29(23)28(19)26-8-6-7-15-31(26)2/h6-17H,1-5H3/q+1
InChIKeyZOTYXOIPGGXFPR-UHFFFAOYSA-N
XLogP6.47
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 167358220
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile (CID 174133821) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile is Cc1ccc2c(oc3cc(-c4ccc([Si](C)(C)C)cc4)c(C#N)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile?
The InChIKey is ZOTYXOIPGGXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2OSi/c1-19-9-14-23-25-16-21(18-30)24(20-10-12-22(13-11-20)33(3,4)5)17-27(25)32-29(23)28(19)26-8-6-7-15-31(26)2/h6-17H,1-5H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile has a molecular weight of 447.63 g/mol, XLogP of 6.47, 3 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-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 174133821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).