4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile

C23H23N2Si+ — CID 154615473

IUPAC4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2[Si](C)(C)c2cccc(C#N)c2-3)[n+](C)c1
InChIInChI=1S/C23H23N2Si/c1-15-9-12-19(25(3)14-15)21-16(2)10-11-18-22-17(13-24)7-6-8-20(22)26(4,5)23(18)21/h6-12,14H,1-5H3/q+1
InChIKeyIBAOIQXQOZJDDC-UHFFFAOYSA-N
MW355.54 g/mol
LogP3.47
Rot. Bonds1

About 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile

4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile (PubChem CID 154615473) has the molecular formula C23H23N2Si+ and a molecular weight of 355.54 g/mol. Its IUPAC name is 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile.

Molecular Properties

Compound Name4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile
PubChem CID154615473
Molecular FormulaC23H23N2Si+
Molecular Weight355.54 g/mol
Exact Mass355.16
IUPAC Name4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2[Si](C)(C)c2cccc(C#N)c2-3)[n+](C)c1
InChIInChI=1S/C23H23N2Si/c1-15-9-12-19(25(3)14-15)21-16(2)10-11-18-22-17(13-24)7-6-8-20(22)26(4,5)23(18)21/h6-12,14H,1-5H3/q+1
InChIKeyIBAOIQXQOZJDDC-UHFFFAOYSA-N
XLogP3.47
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

8-(1,5-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylfluorene-1-carbonitrile
CID 170252084
3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
CID 170530578
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-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,5,7-trimethyl-4-naphthalen-2-ylbenzo[b][1]benzosilole-3-carbonitrile
CID 169283096
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
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)-7-methyldibenzoselenophene-3-carbonitrile
CID 170530590
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
1,5-dimethyl-2-(3,6,9,9-tetramethylfluoren-4-yl)pyridin-1-ium
CID 159213376

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile?
The IUPAC name of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile (CID 154615473) is 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile.
What is the SMILES notation for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile?
The canonical SMILES for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile is Cc1ccc(-c2c(C)ccc3c2[Si](C)(C)c2cccc(C#N)c2-3)[n+](C)c1.
What is the InChIKey of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile?
The InChIKey is IBAOIQXQOZJDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2Si/c1-15-9-12-19(25(3)14-15)21-16(2)10-11-18-22-17(13-24)7-6-8-20(22)26(4,5)23(18)21/h6-12,14H,1-5H3/q+1.
What are the key properties of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile?
4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile has a molecular weight of 355.54 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile is sourced from PubChem (CID 154615473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).