[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane

C22H25FNSi+ — CID 167365287

IUPAC[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cc([Si](C)(C)C)cc[n+]3C)c(C)cc2F)c([2H])c1[2H]
InChIInChI=1S/C22H25FNSi/c1-16-13-21(23)20(17-9-7-6-8-10-17)15-19(16)22-14-18(25(3,4)5)11-12-24(22)2/h6-15H,1-5H3/q+1/i6D,7D,8D,9D,10D
InChIKeyUWIDTPPVPPVLGX-AITMVNPLSA-N
MW355.56 g/mol
LogP4.84
Rot. Bonds3

About [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane

[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane (PubChem CID 167365287) has the molecular formula C22H25FNSi+ and a molecular weight of 355.56 g/mol. Its IUPAC name is [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane.

Molecular Properties

Compound Name[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
PubChem CID167365287
Molecular FormulaC22H25FNSi+
Molecular Weight355.56 g/mol
Exact Mass355.20
IUPAC Name[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cc([Si](C)(C)C)cc[n+]3C)c(C)cc2F)c([2H])c1[2H]
InChIInChI=1S/C22H25FNSi/c1-16-13-21(23)20(17-9-7-6-8-10-17)15-19(16)22-14-18(25(3,4)5)11-12-24(22)2/h6-15H,1-5H3/q+1/i6D,7D,8D,9D,10D
InChIKeyUWIDTPPVPPVLGX-AITMVNPLSA-N
XLogP4.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

[4-deuterio-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723772
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
[1,4-dimethyl-6-[2-methyl-5-(4-methylphenyl)-4-trimethylsilylphenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163850942
2-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723647
2-chloro-4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine
CID 164803143
[4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane
CID 169300935
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 171724066
1,4-difluoro-2-methyl-5-(4-methylphenyl)benzene
CID 23542780
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane?
The IUPAC name of [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane (CID 167365287) is [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane.
What is the SMILES notation for [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane?
The canonical SMILES for [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane is [2H]c1c([2H])c([2H])c(-c2cc(-c3cc([Si](C)(C)C)cc[n+]3C)c(C)cc2F)c([2H])c1[2H].
What is the InChIKey of [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane?
The InChIKey is UWIDTPPVPPVLGX-AITMVNPLSA-N. The full InChI is InChI=1S/C22H25FNSi/c1-16-13-21(23)20(17-9-7-6-8-10-17)15-19(16)22-14-18(25(3,4)5)11-12-24(22)2/h6-15H,1-5H3/q+1/i6D,7D,8D,9D,10D.
What are the key properties of [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane?
[2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane has a molecular weight of 355.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane is sourced from PubChem (CID 167365287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).