bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

C145H144F14INO19S8 — CID 163726064

IUPACbis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC([O-])(C(F)(F)F)C(F)(F)F.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=C([O-])O.O=C([O-])O.[O-]c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H21O2S.C20H26I.3C18H15S.C15H24O3S.C6HF5O.C4H3F6O.C2H3F3NO4S2.2CH2O3/c2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2(11,3(5,6)7)4(8,9)10;1-11(7,8)6-12(9,10)2(3,4)5;2*2-1(3)4/h2*4-15H,1-3H3;7-14H,1-6H3;3*1-15H;7-11H,1-6H3,(H,16,17,18);12H;1H3;1H3;2*(H2,2,3,4)/q6*+1;;;2*-1;;/p-4
InChIKeyKVQVJRRGSVWASU-UHFFFAOYSA-J
MW2854.15 g/mol
LogP31.56
Rot. Bonds27

About bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 163726064) has the molecular formula C145H144F14INO19S8 and a molecular weight of 2854.15 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID163726064
Molecular FormulaC145H144F14INO19S8
Molecular Weight2854.15 g/mol
Exact Mass2851.69
IUPAC Namebis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC([O-])(C(F)(F)F)C(F)(F)F.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=C([O-])O.O=C([O-])O.[O-]c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H21O2S.C20H26I.3C18H15S.C15H24O3S.C6HF5O.C4H3F6O.C2H3F3NO4S2.2CH2O3/c2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2(11,3(5,6)7)4(8,9)10;1-11(7,8)6-12(9,10)2(3,4)5;2*2-1(3)4/h2*4-15H,1-3H3;7-14H,1-6H3;3*1-15H;7-11H,1-6H3,(H,16,17,18);12H;1H3;1H3;2*(H2,2,3,4)/q6*+1;;;2*-1;;/p-4
InChIKeyKVQVJRRGSVWASU-UHFFFAOYSA-J
XLogP31.56
TPSA343.34 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002854.15
LogP ≤ 531.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (CID 163726064) is bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC([O-])(C(F)(F)F)C(F)(F)F.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=C([O-])O.O=C([O-])O.[O-]c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KVQVJRRGSVWASU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H21O2S.C20H26I.3C18H15S.C15H24O3S.C6HF5O.C4H3F6O.C2H3F3NO4S2.2CH2O3/c2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2(11,3(5,6)7)4(8,9)10;1-11(7,8)6-12(9,10)2(3,4)5;2*2-1(3)4/h2*4-15H,1-3H3;7-14H,1-6H3;3*1-15H;7-11H,1-6H3,(H,16,17,18);12H;1H3;1H3;2*(H2,2,3,4)/q6*+1;;;2*-1;;/p-4.
What are the key properties of bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 2854.15 g/mol, XLogP of 31.56, 27 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;hydrogen carbonate;methylsulfonyl(trifluoromethylsulfonyl)azanide;2,3,4,5,6-pentafluorophenolate;tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 163726064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).