2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium

C30H29N2Si+ — CID 162505913

IUPAC2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1-c1ccccc1)[Si](C)(C)c1c-2ccc(C)c1-c1cc(C)c(C)c[n+]1C
InChIInChI=1S/C30H29N2Si/c1-19-13-14-23-24-15-16-25(31-4)28(22-11-9-8-10-12-22)30(24)33(6,7)29(23)27(19)26-17-20(2)21(3)18-32(26)5/h8-18H,1-3,5-7H3/q+1
InChIKeyWUBMGKWJXCURQC-UHFFFAOYSA-N
MW445.66 g/mol
LogP6.12
Rot. Bonds2

About 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium

2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 162505913) has the molecular formula C30H29N2Si+ and a molecular weight of 445.66 g/mol. Its IUPAC name is 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium
PubChem CID162505913
Molecular FormulaC30H29N2Si+
Molecular Weight445.66 g/mol
Exact Mass445.21
IUPAC Name2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1-c1ccccc1)[Si](C)(C)c1c-2ccc(C)c1-c1cc(C)c(C)c[n+]1C
InChIInChI=1S/C30H29N2Si/c1-19-13-14-23-24-15-16-25(31-4)28(22-11-9-8-10-12-22)30(24)33(6,7)29(23)27(19)26-17-20(2)21(3)18-32(26)5/h8-18H,1-3,5-7H3/q+1
InChIKeyWUBMGKWJXCURQC-UHFFFAOYSA-N
XLogP6.12
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
CID 170530578
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
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
1,4,5-trimethyl-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-4-yl)pyridin-1-ium
CID 140839635
7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole
CID 165386102
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
CID 158626019

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium (CID 162505913) is 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium is [C-]#[N+]c1ccc2c(c1-c1ccccc1)[Si](C)(C)c1c-2ccc(C)c1-c1cc(C)c(C)c[n+]1C.
What is the InChIKey of 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium?
The InChIKey is WUBMGKWJXCURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2Si/c1-19-13-14-23-24-15-16-25(31-4)28(22-11-9-8-10-12-22)30(24)33(6,7)29(23)27(19)26-17-20(2)21(3)18-32(26)5/h8-18H,1-3,5-7H3/q+1.
What are the key properties of 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium?
2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium has a molecular weight of 445.66 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 162505913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).