6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile

C30H29N2OSi+ — CID 162505958

IUPAC6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)C)cc4)ccc(C#N)c23)[n+](C)c1
InChIInChI=1S/C30H29N2OSi/c1-19-7-16-26(32(3)18-19)27-20(2)8-14-25-28-22(17-31)11-15-24(29(28)33-30(25)27)21-9-12-23(13-10-21)34(4,5)6/h7-16,18H,1-6H3/q+1
InChIKeyXYNNXMRMGGSHGM-UHFFFAOYSA-N
MW461.66 g/mol
LogP6.78
Rot. Bonds3

About 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile

6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile (PubChem CID 162505958) has the molecular formula C30H29N2OSi+ and a molecular weight of 461.66 g/mol. Its IUPAC name is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
PubChem CID162505958
Molecular FormulaC30H29N2OSi+
Molecular Weight461.66 g/mol
Exact Mass461.20
IUPAC Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)C)cc4)ccc(C#N)c23)[n+](C)c1
InChIInChI=1S/C30H29N2OSi/c1-19-7-16-26(32(3)18-19)27-20(2)8-14-25-28-22(17-31)11-15-24(29(28)33-30(25)27)21-9-12-23(13-10-21)34(4,5)6/h7-16,18H,1-6H3/q+1
InChIKeyXYNNXMRMGGSHGM-UHFFFAOYSA-N
XLogP6.78
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 56.78
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

6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 162505778
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
CID 174133821
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile?
The IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile (CID 162505958) is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile is Cc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)C)cc4)ccc(C#N)c23)[n+](C)c1.
What is the InChIKey of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile?
The InChIKey is XYNNXMRMGGSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2OSi/c1-19-7-16-26(32(3)18-19)27-20(2)8-14-25-28-22(17-31)11-15-24(29(28)33-30(25)27)21-9-12-23(13-10-21)34(4,5)6/h7-16,18H,1-6H3/q+1.
What are the key properties of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile?
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile has a molecular weight of 461.66 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 162505958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).