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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)

C143H145F5IN8O15S7+ — CID 157113492

About 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)

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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium) (PubChem CID 157113492) has the molecular formula C143H145F5IN8O15S7+ and a molecular weight of 2662.14 g/mol. Its IUPAC name is 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)
• PubChem CID: 157113492
• Molecular Formula: C143H145F5IN8O15S7+
• Molecular Weight: 2662.14 g/mol
• Exact Mass: 2659.78
• IUPAC Name: 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)
• SMILES: C=S(=O)(O)C(C)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cnccn1.O=C([O-])c1cncnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.4C18H15S.C12H15OS.C9H15F5N2O4S2.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/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;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-7(10,21(2,17)18)8(11,12)9(13,14)22(19,20)16-5-3-15-4-6-16;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4/h9-16H,7-8H2,1-6H3;4*1-15H;1-3,6-7H,4-5,8-10H2;15H,2-6H2,1H3,(H,17,18);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);2*1-3H,(H,8,9)/q6*+1;;;;;;/p-5
• InChIKey: AHCSTZPYTLYDPE-UHFFFAOYSA-I
• XLogP: 20.41
• TPSA: 380.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2662.14
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)?

The IUPAC name of 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)-λ6-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) is 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium).

What is the SMILES notation for 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)?

The canonical SMILES for 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium) is C=S(=O)(O)C(C)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cnccn1.O=C([O-])c1cncnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)?

The InChIKey is AHCSTZPYTLYDPE-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H30I.4C18H15S.C12H15OS.C9H15F5N2O4S2.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/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;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-7(10,21(2,17)18)8(11,12)9(13,14)22(19,20)16-5-3-15-4-6-16;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4/h9-16H,7-8H2,1-6H3;4*1-15H;1-3,6-7H,4-5,8-10H2;15H,2-6H2,1H3,(H,17,18);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);2*1-3H,(H,8,9)/q6*+1;;;;;;/p-5.

What are the key properties of 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium)?

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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium) has a molecular weight of 2662.14 g/mol, XLogP of 20.41, 31 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-λ6-sulfane;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157113492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).