(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)

C64H76F6IN4O11S4+ — CID 159641173

About (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)

(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) (PubChem CID 159641173) has the molecular formula C64H76F6IN4O11S4+ and a molecular weight of 1446.49 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 159641173
• Molecular Formula: C64H76F6IN4O11S4+
• Molecular Weight: 1446.49 g/mol
• Exact Mass: 1445.33
• IUPAC Name: (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)
• SMILES: CCC(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-])c1cccnc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C21H28I.2C12H15OS.C7H10F6N2O5S2.2C6H5NO2/c1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;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;2*8-6(9)5-2-1-3-7-4-5/h8-16H,6-7H2,1-5H3;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);2*1-4H,(H,8,9)/q3*+1;;;/p-2
• InChIKey: MQJHVQHLBZIDFJ-UHFFFAOYSA-L
• XLogP: 6.40
• TPSA: 243.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.49
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is CCC(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-])c1cccnc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.

What is the InChIKey of (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)?

The InChIKey is MQJHVQHLBZIDFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28I.2C12H15OS.C7H10F6N2O5S2.2C6H5NO2/c1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;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;2*8-6(9)5-2-1-3-7-4-5/h8-16H,6-7H2,1-5H3;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);2*1-4H,(H,8,9)/q3*+1;;;/p-2.

What are the key properties of (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)?

(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) has a molecular weight of 1446.49 g/mol, XLogP of 6.40, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 159641173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).