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

C33H28FN2Si+ — CID 169283096

IUPAC6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,5,7-trimethyl-4-naphthalen-2-ylbenzo[b][1]benzosilole-3-carbonitrile
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[Si](C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C33H28FN2Si/c1-20-10-14-26-27-15-13-25(18-35)31(24-12-11-22-8-6-7-9-23(22)16-24)33(27)37(4,5)32(26)30(20)29-17-28(34)21(2)19-36(29)3/h6-17,19H,1-5H3/q+1/i2D3
InChIKeyDIKOKVKHAXEIIU-BMSJAHLVSA-N
MW502.70 g/mol
LogP6.43
Rot. Bonds3

About 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

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 (PubChem CID 169283096) has the molecular formula C33H28FN2Si+ and a molecular weight of 502.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,5,7-trimethyl-4-naphthalen-2-ylbenzo[b][1]benzosilole-3-carbonitrile
PubChem CID169283096
Molecular FormulaC33H28FN2Si+
Molecular Weight502.70 g/mol
Exact Mass502.22
IUPAC Name6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,5,7-trimethyl-4-naphthalen-2-ylbenzo[b][1]benzosilole-3-carbonitrile
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[Si](C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C33H28FN2Si/c1-20-10-14-26-27-15-13-25(18-35)31(24-12-11-22-8-6-7-9-23(22)16-24)33(27)37(4,5)32(26)30(20)29-17-28(34)21(2)19-36(29)3/h6-17,19H,1-5H3/q+1/i2D3
InChIKeyDIKOKVKHAXEIIU-BMSJAHLVSA-N
XLogP6.43
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.43
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'}

Analyze 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 with MolForge

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Related Compounds

6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
3,5,5-trimethyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)benzo[b][1]benzosilole-6-carbonitrile
CID 170530578
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282786
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5,5-trimethylbenzo[b][1]benzosilole-9-carbonitrile
CID 154615473
2-(3-isocyano-5,5,7-trimethyl-4-phenylbenzo[b][1]benzosilol-6-yl)-1,4,5-trimethylpyridin-1-ium
CID 162505913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[Si](C)(C)c2c-3ccc(C#N)c2-c2ccc3ccccc3c2)cc1F.
What is the InChIKey of 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?
The InChIKey is DIKOKVKHAXEIIU-BMSJAHLVSA-N. The full InChI is InChI=1S/C33H28FN2Si/c1-20-10-14-26-27-15-13-25(18-35)31(24-12-11-22-8-6-7-9-23(22)16-24)33(27)37(4,5)32(26)30(20)29-17-28(34)21(2)19-36(29)3/h6-17,19H,1-5H3/q+1/i2D3.
What are the key properties of 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?
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 has a molecular weight of 502.70 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169283096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).