bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C44H23BF24N2OS — CID 139728084

IUPACbis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC[S+](CC#N)CC(=O)c1ccccc1
InChIInChI=1S/C32H12BF24.C12H11N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;13-6-8-16(9-7-14)10-12(15)11-4-2-1-3-5-11/h1-12H;1-5H,8-10H2/q-1;+1
InChIKeyQEHNWWFJCYCLNL-UHFFFAOYSA-N
MW1094.51 g/mol
LogP12.75
Rot. Bonds9

About bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728084) has the molecular formula C44H23BF24N2OS and a molecular weight of 1094.51 g/mol. Its IUPAC name is bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139728084
Molecular FormulaC44H23BF24N2OS
Molecular Weight1094.51 g/mol
Exact Mass1094.12
IUPAC Namebis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC[S+](CC#N)CC(=O)c1ccccc1
InChIInChI=1S/C32H12BF24.C12H11N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;13-6-8-16(9-7-14)10-12(15)11-4-2-1-3-5-11/h1-12H;1-5H,8-10H2/q-1;+1
InChIKeyQEHNWWFJCYCLNL-UHFFFAOYSA-N
XLogP12.75
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.51
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727950
carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727820
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
1-phenacylquinolin-1-ium-5-carbonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741558
2-phenacylisoquinolin-2-ium-4-carbonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740641
methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728041
1-phenyl-2-[4-(trichloromethyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732564

Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728084) is bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC[S+](CC#N)CC(=O)c1ccccc1.
What is the InChIKey of bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QEHNWWFJCYCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H11N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;13-6-8-16(9-7-14)10-12(15)11-4-2-1-3-5-11/h1-12H;1-5H,8-10H2/q-1;+1.
What are the key properties of bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1094.51 g/mol, XLogP of 12.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).