5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile

C28H25N2Si+ — CID 170530574

IUPAC5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)[Si](C)(C)c1cc(C#N)ccc1-2
InChIInChI=1S/C28H25N2Si/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-29)17-25(22)31(3,4)28(27)26(19)24-12-8-9-15-30(24)2/h5-17H,1-4H3/q+1
InChIKeyZGKHECGUVVVAGP-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.83
Rot. Bonds2

About 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile

5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile (PubChem CID 170530574) has the molecular formula C28H25N2Si+ and a molecular weight of 417.61 g/mol. Its IUPAC name is 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile.

Molecular Properties

Compound Name5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile
PubChem CID170530574
Molecular FormulaC28H25N2Si+
Molecular Weight417.61 g/mol
Exact Mass417.18
IUPAC Name5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)[Si](C)(C)c1cc(C#N)ccc1-2
InChIInChI=1S/C28H25N2Si/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-29)17-25(22)31(3,4)28(27)26(19)24-12-8-9-15-30(24)2/h5-17H,1-4H3/q+1
InChIKeyZGKHECGUVVVAGP-UHFFFAOYSA-N
XLogP4.83
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 54.83
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

7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
CID 170252140
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505
3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
CID 170530578
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile
CID 167365745
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
1-methyl-2-(3,5,5-trimethyl-6-phenanthren-9-ylbenzo[b][1]benzosilol-4-yl)pyridin-1-ium
CID 169077173
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
CID 167365822
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile?
The IUPAC name of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile (CID 170530574) is 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile.
What is the SMILES notation for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile?
The canonical SMILES for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile is Cc1cc(-c2ccccc2)c2c(c1-c1cccc[n+]1C)[Si](C)(C)c1cc(C#N)ccc1-2.
What is the InChIKey of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile?
The InChIKey is ZGKHECGUVVVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2Si/c1-19-16-23(21-10-6-5-7-11-21)27-22-14-13-20(18-29)17-25(22)31(3,4)28(27)26(19)24-12-8-9-15-30(24)2/h5-17H,1-4H3/q+1.
What are the key properties of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile?
5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile has a molecular weight of 417.61 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile is sourced from PubChem (CID 170530574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).