2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H33BF24N2S — CID 139728078

IUPAC2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCC(C[S+](C)C)=C(C#N)C#N.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
InChIInChI=1S/C32H12BF24.C13H21N2S/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;1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h1-12H;4-8,11H2,1-3H3/q-1;+1
InChIKeyALVNQRVEJLULDC-UHFFFAOYSA-N
MW1100.60 g/mol
LogP14.39
Rot. Bonds11

About 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728078) has the molecular formula C45H33BF24N2S and a molecular weight of 1100.60 g/mol. Its IUPAC name is 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139728078
Molecular FormulaC45H33BF24N2S
Molecular Weight1100.60 g/mol
Exact Mass1100.21
IUPAC Name2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCC(C[S+](C)C)=C(C#N)C#N.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
InChIInChI=1S/C32H12BF24.C13H21N2S/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;1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h1-12H;4-8,11H2,1-3H3/q-1;+1
InChIKeyALVNQRVEJLULDC-UHFFFAOYSA-N
XLogP14.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.60
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dicyanomethylidene)octyl-dimethylsulfanium
CID 139727733
dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728047
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729199
2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732152
CID 139733466
CID 139733466
dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727879
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
(4-ethylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727479
dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
(4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727631

Frequently Asked Questions

What is the IUPAC name of 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728078) is 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCC(C[S+](C)C)=C(C#N)C#N.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.
What is the InChIKey of 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ALVNQRVEJLULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H21N2S/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;1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h1-12H;4-8,11H2,1-3H3/q-1;+1.
What are the key properties of 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1100.60 g/mol, XLogP of 14.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).