3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile

C28H25N2Si+ — CID 170530578

IUPAC3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
SMILESCc1ccc2c(c1-c1cc(-c3ccccc3)cc[n+]1C)[Si](C)(C)c1c(C#N)cccc1-2
InChIInChI=1S/C28H25N2Si/c1-19-13-14-24-23-12-8-11-22(18-29)27(23)31(3,4)28(24)26(19)25-17-21(15-16-30(25)2)20-9-6-5-7-10-20/h5-17H,1-4H3/q+1
InChIKeyVFFKXSMTFBYCRG-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.83
Rot. Bonds2

About 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile

3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile (PubChem CID 170530578) has the molecular formula C28H25N2Si+ and a molecular weight of 417.61 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile.

Molecular Properties

Compound Name3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
PubChem CID170530578
Molecular FormulaC28H25N2Si+
Molecular Weight417.61 g/mol
Exact Mass417.18
IUPAC Name3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
SMILESCc1ccc2c(c1-c1cc(-c3ccccc3)cc[n+]1C)[Si](C)(C)c1c(C#N)cccc1-2
InChIInChI=1S/C28H25N2Si/c1-19-13-14-24-23-12-8-11-22(18-29)27(23)31(3,4)28(24)26(19)25-17-21(15-16-30(25)2)20-9-6-5-7-10-20/h5-17H,1-4H3/q+1
InChIKeyVFFKXSMTFBYCRG-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-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-9H-fluorene-4-carbonitrile
CID 159136573
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
1-methyl-2-(3,5,5-trimethyl-6-phenanthren-9-ylbenzo[b][1]benzosilol-4-yl)pyridin-1-ium
CID 169077173
4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile
CID 154615473
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
2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium
CID 162505913
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
CID 167365822
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-phenylbenzo[b][1]benzosilole-3-carbonitrile
CID 170530574
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile?
The IUPAC name of 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile (CID 170530578) is 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile.
What is the SMILES notation for 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile?
The canonical SMILES for 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile is Cc1ccc2c(c1-c1cc(-c3ccccc3)cc[n+]1C)[Si](C)(C)c1c(C#N)cccc1-2.
What is the InChIKey of 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile?
The InChIKey is VFFKXSMTFBYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2Si/c1-19-13-14-24-23-12-8-11-22(18-29)27(23)31(3,4)28(24)26(19)25-17-21(15-16-30(25)2)20-9-6-5-7-10-20/h5-17H,1-4H3/q+1.
What are the key properties of 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile?
3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-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 3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile is sourced from PubChem (CID 170530578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).