bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)

C112H121F6IN7O15S6+ — CID 162133792

IUPACbis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cncnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.2C18H15S.2C12H15OS.C7H10F6N2O5S2.C6H11NO2.2C6H5NO2.C5H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-1-3-7-4-2-5;2*8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4/h9-16H,7-8H2,1-6H3;2*1-15H;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);5,7H,1-4H2,(H,8,9);2*1-4H,(H,8,9);1-3H,(H,8,9)/q5*+1;;;;;/p-4
InChIKeyZIZRXEQGGCGXSX-UHFFFAOYSA-J
MW2238.53 g/mol
LogP13.71
Rot. Bonds27

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium) (PubChem CID 162133792) has the molecular formula C112H121F6IN7O15S6+ and a molecular weight of 2238.53 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)
PubChem CID162133792
Molecular FormulaC112H121F6IN7O15S6+
Molecular Weight2238.53 g/mol
Exact Mass2236.62
IUPAC Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cncnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.2C18H15S.2C12H15OS.C7H10F6N2O5S2.C6H11NO2.2C6H5NO2.C5H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-1-3-7-4-2-5;2*8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4/h9-16H,7-8H2,1-6H3;2*1-15H;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);5,7H,1-4H2,(H,8,9);2*1-4H,(H,8,9);1-3H,(H,8,9)/q5*+1;;;;;/p-4
InChIKeyZIZRXEQGGCGXSX-UHFFFAOYSA-J
XLogP13.71
TPSA362.03 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002238.53
LogP ≤ 513.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,4-diene-1-carboxylate;hydroxy-methylidene-oxo-(2,3,3,4,4-pentafluoro-4-piperazin-1-ylsulfonylbutan-2-yl)-lambda6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)
CID 157113492
N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)
CID 157444724
(4-aminophenyl)sulfonyl-octylsulfonylazanide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate;pentakis(triphenylsulfanium)
CID 157913838
(4-Aminophenyl)sulfonyl-octylsulfonylazanide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;pyrazine-2-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)
CID 159612585
(4-Butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 159641173
(4-aminophenyl)sulfonyl-octylsulfonylazanide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
CID 159734248
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;triphenylsulfanium
CID 160361001
Bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;triphenylsulfanium
CID 160431869
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,4-diene-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;2-oxo-1H-pyridine-3-carboxylate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;pyrazine-2-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;pentakis(triphenylsulfanium)
CID 161612172
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)
CID 161638911
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 162021863
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)
CID 161315500

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)?
The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium) (CID 162133792) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium).
What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)?
The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cncnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)?
The InChIKey is ZIZRXEQGGCGXSX-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H30I.2C18H15S.2C12H15OS.C7H10F6N2O5S2.C6H11NO2.2C6H5NO2.C5H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-1-3-7-4-2-5;2*8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4/h9-16H,7-8H2,1-6H3;2*1-15H;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);5,7H,1-4H2,(H,8,9);2*1-4H,(H,8,9);1-3H,(H,8,9)/q5*+1;;;;;/p-4.
What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)?
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium) has a molecular weight of 2238.53 g/mol, XLogP of 13.71, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 162133792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).