4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C58H52F6N8O4S2 — CID 142297754

IUPAC4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC1(C)/C(=C\C=C2/C(=O)N(c3ccc(SN)cc3)N=C2C(F)(F)F)N(CCCCCCN2/C(=C/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)C(C)(C)c3c2ccc2ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C58H52F6N8O4S2/c1-55(2)47(31-27-43-51(57(59,60)61)67-71(53(43)73)37-19-23-39(77-65)24-20-37)69(45-29-17-35-13-7-9-15-41(35)49(45)55)33-11-5-6-12-34-70-46-30-18-36-14-8-10-16-42(36)50(46)56(3,4)48(70)32-28-44-52(58(62,63)64)68-72(54(44)74)38-21-25-40(26-22-38)78(66,75)76/h7-10,13-32H,5-6,11-12,33-34,65H2,1-4H3,(H2,66,75,76)/b43-27-,44-28-,47-31+,48-32+
InChIKeyCBKIIFMDHZHZKV-LIYLVUOISA-N
MW1103.23 g/mol
LogP12.61
Rot. Bonds13

About 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 142297754) has the molecular formula C58H52F6N8O4S2 and a molecular weight of 1103.23 g/mol. Its IUPAC name is 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID142297754
Molecular FormulaC58H52F6N8O4S2
Molecular Weight1103.23 g/mol
Exact Mass1102.35
IUPAC Name4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC1(C)/C(=C\C=C2/C(=O)N(c3ccc(SN)cc3)N=C2C(F)(F)F)N(CCCCCCN2/C(=C/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)C(C)(C)c3c2ccc2ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C58H52F6N8O4S2/c1-55(2)47(31-27-43-51(57(59,60)61)67-71(53(43)73)37-19-23-39(77-65)24-20-37)69(45-29-17-35-13-7-9-15-41(35)49(45)55)33-11-5-6-12-34-70-46-30-18-36-14-8-10-16-42(36)50(46)56(3,4)48(70)32-28-44-52(58(62,63)64)68-72(54(44)74)38-21-25-40(26-22-38)78(66,75)76/h7-10,13-32H,5-6,11-12,33-34,65H2,1-4H3,(H2,66,75,76)/b43-27-,44-28-,47-31+,48-32+
InChIKeyCBKIIFMDHZHZKV-LIYLVUOISA-N
XLogP12.61
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.23
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid
CID 142297707
3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 145162776
4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
CID 155248066
4-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-2-[(2Z)-2-[1-[4-(dodecylamino)sulfanylphenyl]-3-methyl-5-oxopyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-tridecylbenzenesulfonamide
CID 145162759
6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 74408730
4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 3640642
5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 137028744
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide
CID 165412864
6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate;hydrochloride
CID 175647789
4-[4-[(2E)-2-[(2Z)-2-[5-cyano-1-[4-(heptan-3-ylsulfamoyl)phenyl]-2,6-dioxo-4-phenyl-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoylamino]benzenesulfonic acid
CID 155248270
6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium
CID 176763228

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 142297754) is 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC1(C)/C(=C\C=C2/C(=O)N(c3ccc(SN)cc3)N=C2C(F)(F)F)N(CCCCCCN2/C(=C/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)C(C)(C)c3c2ccc2ccccc32)c2ccc3ccccc3c21.
What is the InChIKey of 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is CBKIIFMDHZHZKV-LIYLVUOISA-N. The full InChI is InChI=1S/C58H52F6N8O4S2/c1-55(2)47(31-27-43-51(57(59,60)61)67-71(53(43)73)37-19-23-39(77-65)24-20-37)69(45-29-17-35-13-7-9-15-41(35)49(45)55)33-11-5-6-12-34-70-46-30-18-36-14-8-10-16-42(36)50(46)56(3,4)48(70)32-28-44-52(58(62,63)64)68-72(54(44)74)38-21-25-40(26-22-38)78(66,75)76/h7-10,13-32H,5-6,11-12,33-34,65H2,1-4H3,(H2,66,75,76)/b43-27-,44-28-,47-31+,48-32+.
What are the key properties of 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 1103.23 g/mol, XLogP of 12.61, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 142297754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).