[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate

C21H25F3N2O5S2Si — CID 11800463

IUPAC[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate
SMILESCOc1ccc(-c2sn[n+](C[Si](C)(C)C)c2-c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H25N2O2SSi.CHF3O3S/c1-23-17-10-6-15(7-11-17)19-20(16-8-12-18(24-2)13-9-16)25-21-22(19)14-26(3,4)5;2-1(3,4)8(5,6)7/h6-13H,14H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWILDBDLFPYDFFF-UHFFFAOYSA-M
MW534.65 g/mol
LogP4.71
Rot. Bonds6

About [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate

[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate (PubChem CID 11800463) has the molecular formula C21H25F3N2O5S2Si and a molecular weight of 534.65 g/mol. Its IUPAC name is [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate
PubChem CID11800463
Molecular FormulaC21H25F3N2O5S2Si
Molecular Weight534.65 g/mol
Exact Mass534.09
IUPAC Name[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate
SMILESCOc1ccc(-c2sn[n+](C[Si](C)(C)C)c2-c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H25N2O2SSi.CHF3O3S/c1-23-17-10-6-15(7-11-17)19-20(16-8-12-18(24-2)13-9-16)25-21-22(19)14-26(3,4)5;2-1(3,4)8(5,6)7/h6-13H,14H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWILDBDLFPYDFFF-UHFFFAOYSA-M
XLogP4.71
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate 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

anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
CID 10251465
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193
9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate
CID 53309762
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate?
The IUPAC name of [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate (CID 11800463) is [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate.
What is the SMILES notation for [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate?
The canonical SMILES for [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate is COc1ccc(-c2sn[n+](C[Si](C)(C)C)c2-c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate?
The InChIKey is WILDBDLFPYDFFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O2SSi.CHF3O3S/c1-23-17-10-6-15(7-11-17)19-20(16-8-12-18(24-2)13-9-16)25-21-22(19)14-26(3,4)5;2-1(3,4)8(5,6)7/h6-13H,14H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate?
[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate has a molecular weight of 534.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate is sourced from PubChem (CID 11800463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).