disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide

C191H192B2F5I3N16Na2O27S6 — CID 157294230

About disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide

disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide (PubChem CID 157294230) has the molecular formula C191H192B2F5I3N16Na2O27S6 and a molecular weight of 3879.43 g/mol. Its IUPAC name is disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide.

Molecular Properties

• Compound Name: disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide
• PubChem CID: 157294230
• Molecular Formula: C191H192B2F5I3N16Na2O27S6
• Molecular Weight: 3879.43 g/mol
• Exact Mass: 3876.95
• IUPAC Name: disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide
• SMILES: C#CC#CC#CC.C1CCNCC1.C1CCNCC1.CC#CC#CC#CC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.CCOC(=O)c1ccc(B(O)O)cc1.I.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=S(=O)(c1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.S.S=S=S.[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C35H30FN3O5S.C34H34FN3O4.C28H23FN2O3.C26H21FIN3O3S.C25H25FIN3O2.2C9H11BO4.C8H6.C7H4.2C5H11N.HI.2Na.2H2O.S3.H2S/c1-2-44-35(40)25-10-8-23(9-11-25)33-30-21-31-26(22-37-39(31)45(41,42)29-6-4-3-5-7-29)20-32(30)38(28-14-12-27(36)13-15-28)34(33)24-16-18-43-19-17-24;1-5-42-32(39)23-8-6-21(7-9-23)30-27-19-28-24(20-36-38(28)33(40)34(2,3)4)18-29(27)37(26-12-10-25(35)11-13-26)31(30)22-14-16-41-17-15-22;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;27-19-6-8-20(9-7-19)30-24-14-18-16-29-31(35(32,33)21-4-2-1-3-5-21)23(18)15-22(24)25(28)26(30)17-10-12-34-13-11-17;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;2*1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;;;;;;1-3-2;/h3-15,20-22,24H,2,16-19H2,1H3;6-13,18-20,22H,5,14-17H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);1-9,14-17H,10-13H2;4-7,12-15H,8-11H2,1-3H3;2*3-6,12-13H,2H2,1H3;1-2H3;1H,2H3;2*6H,1-5H2;1H;;;2*1H2;;1H2/q;;;;;;;;;;;;2*+1;;;;/p-2
• InChIKey: ZMCXJEUEWWQLDS-UHFFFAOYSA-L
• XLogP: 29.42
• TPSA: 564.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 28
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3879.43
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide?

The IUPAC name of disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide (CID 157294230) is disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide.

What is the SMILES notation for disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide?

The canonical SMILES for disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide is C#CC#CC#CC.C1CCNCC1.C1CCNCC1.CC#CC#CC#CC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.CCOC(=O)c1ccc(B(O)O)cc1.I.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=S(=O)(c1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.S.S=S=S.[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide?

The InChIKey is ZMCXJEUEWWQLDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H30FN3O5S.C34H34FN3O4.C28H23FN2O3.C26H21FIN3O3S.C25H25FIN3O2.2C9H11BO4.C8H6.C7H4.2C5H11N.HI.2Na.2H2O.S3.H2S/c1-2-44-35(40)25-10-8-23(9-11-25)33-30-21-31-26(22-37-39(31)45(41,42)29-6-4-3-5-7-29)20-32(30)38(28-14-12-27(36)13-15-28)34(33)24-16-18-43-19-17-24;1-5-42-32(39)23-8-6-21(7-9-23)30-27-19-28-24(20-36-38(28)33(40)34(2,3)4)18-29(27)37(26-12-10-25(35)11-13-26)31(30)22-14-16-41-17-15-22;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;27-19-6-8-20(9-7-19)30-24-14-18-16-29-31(35(32,33)21-4-2-1-3-5-21)23(18)15-22(24)25(28)26(30)17-10-12-34-13-11-17;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;2*1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;;;;;;1-3-2;/h3-15,20-22,24H,2,16-19H2,1H3;6-13,18-20,22H,5,14-17H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);1-9,14-17H,10-13H2;4-7,12-15H,8-11H2,1-3H3;2*3-6,12-13H,2H2,1H3;1-2H3;1H,2H3;2*6H,1-5H2;1H;;;2*1H2;;1H2/q;;;;;;;;;;;;2*+1;;;;/p-2.

What are the key properties of disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide?

disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide has a molecular weight of 3879.43 g/mol, XLogP of 29.42, 28 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole;bis(sulfanylidene)-λ4-sulfane;bis((4-ethoxycarbonylphenyl)boronic acid);ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;hepta-1,3,5-triyne;octa-2,4,6-triyne;bis(piperidine);sulfane;dihydroxide;hydroiodide is sourced from PubChem (CID 157294230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).