sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide

C166H89BCl3F3IN8NaO11S7 — CID 159972725

About sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide

sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide (PubChem CID 159972725) has the molecular formula C166H89BCl3F3IN8NaO11S7 and a molecular weight of 2920.11 g/mol. Its IUPAC name is sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide
• PubChem CID: 159972725
• Molecular Formula: C166H89BCl3F3IN8NaO11S7
• Molecular Weight: 2920.11 g/mol
• Exact Mass: 2916.27
• IUPAC Name: sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(-c2ccc(C(=O)O)cc2Cl)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(I)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.S=S=S=S=S=S=S.[Na+].[OH-]
• InChI: InChI=1S/C77H4.C31H29ClFN3O3.C26H20ClFN2O2.C23H23FIN3O.C8H8BClO4.CH4.Na.H2O.S7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(2)28-27(22-12-7-18(13-24(22)32)29(37)39-6)23-15-25-19(16-34-36(25)30(38)31(3,4)5)14-26(23)35(28)21-10-8-20(33)9-11-21;1-14(2)25-24(20-8-3-15(26(31)32)10-22(20)27)21-9-16-12-29-13-17(16)11-23(21)30(25)19-6-4-18(28)5-7-19;1-13(2)21-20(25)17-11-18-14(12-26-28(18)22(29)23(3,4)5)10-19(17)27(21)16-8-6-15(24)7-9-16;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;;;;1-3-5-7-6-4-2/h1H,2H3;7-17H,1-6H3;3-11,13-14H,12H2,1-2H3,(H,31,32);6-13H,1-5H3;2-4,12-13H,1H3;1H4;;1H2;/q;;;;;;+1;;/p-1
• InChIKey: OETJLMKKLDQDCT-UHFFFAOYSA-M
• XLogP: 19.43
• TPSA: 257.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2920.11
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide?

The IUPAC name of sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide (CID 159972725) is sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide.

What is the SMILES notation for sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide?

The canonical SMILES for sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(-c2ccc(C(=O)O)cc2Cl)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(I)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.S=S=S=S=S=S=S.[Na+].[OH-].

What is the InChIKey of sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide?

The InChIKey is OETJLMKKLDQDCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C77H4.C31H29ClFN3O3.C26H20ClFN2O2.C23H23FIN3O.C8H8BClO4.CH4.Na.H2O.S7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(2)28-27(22-12-7-18(13-24(22)32)29(37)39-6)23-15-25-19(16-34-36(25)30(38)31(3,4)5)14-26(23)35(28)21-10-8-20(33)9-11-21;1-14(2)25-24(20-8-3-15(26(31)32)10-22(20)27)21-9-16-12-29-13-17(16)11-23(21)30(25)19-6-4-18(28)5-7-19;1-13(2)21-20(25)17-11-18-14(12-26-28(18)22(29)23(3,4)5)10-19(17)27(21)16-8-6-15(24)7-9-16;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;;;;1-3-5-7-6-4-2/h1H,2H3;7-17H,1-6H3;3-11,13-14H,12H2,1-2H3,(H,31,32);6-13H,1-5H3;2-4,12-13H,1H3;1H4;;1H2;/q;;;;;;+1;;/p-1.

What are the key properties of sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide?

sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide has a molecular weight of 2920.11 g/mol, XLogP of 19.43, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide is sourced from PubChem (CID 159972725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).