bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium

C59H67F4IN2O6S+2 — CID 158018362

IUPACbis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H22F2N2O4.C18H15S.C3H4F2O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h7-14H,1-6H3;2-3,11-13H,4-10H2,1H3;1-15H;1H3,(H,6,7)/q+1;;+1;
InChIKeyFFTIOQFXHRKHJX-UHFFFAOYSA-N
MW1135.16 g/mol
LogP11.32
Rot. Bonds10

About bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium

bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium (PubChem CID 158018362) has the molecular formula C59H67F4IN2O6S+2 and a molecular weight of 1135.16 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
PubChem CID158018362
Molecular FormulaC59H67F4IN2O6S+2
Molecular Weight1135.16 g/mol
Exact Mass1134.37
IUPAC Namebis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H22F2N2O4.C18H15S.C3H4F2O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h7-14H,1-6H3;2-3,11-13H,4-10H2,1H3;1-15H;1H3,(H,6,7)/q+1;;+1;
InChIKeyFFTIOQFXHRKHJX-UHFFFAOYSA-N
XLogP11.32
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.16
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-Difluoropropanoyloxymethyl)-5-(4-methylphenyl)-1-adamantyl] imidazole-1-carboxylate
CID 58400483
1,1-Difluoro-2-[[3-(imidazole-1-carbonyloxy)-5-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88863116
Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
Disodium;2,2-difluoroethanol;bis(2,2-difluoropropan-1-ol);2,2-difluoropropyl (3-hydroxy-1-adamantyl)methyl carbonate;ethyl 2,2-difluoroacetate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;bis(sulfur trioxide);tetrakis(triphenylsulfanium);triiodide;hydrochloride
CID 157878909
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropyl carbonate;2,2-difluoropropan-1-ol;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 157971519
CID 158031626
CID 158031626
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158214931
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158268852
2-[(3-Hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
CID 158645910
4-Cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 159072382
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 159126939
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide
CID 159351849

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium (CID 158018362) is bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?
The InChIKey is FFTIOQFXHRKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C18H22F2N2O4.C18H15S.C3H4F2O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h7-14H,1-6H3;2-3,11-13H,4-10H2,1H3;1-15H;1H3,(H,6,7)/q+1;;+1;.
What are the key properties of bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?
bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium has a molecular weight of 1135.16 g/mol, XLogP of 11.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158018362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).