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

C75H104N8O4S2 — CID 145162759

IUPAC4-[(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
SMILESCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N2N=C(C)/C(=C/C=C3/N(CCCCCCN4/C(=C/C=C5\C(=O)N(c6ccc(SNCCCCCCCCCCCC)cc6)N=C5C)C(C)(C)c5ccccc54)c4ccccc4C3(C)C)C2=O)cc1
InChIInChI=1S/C75H104N8O4S2/c1-9-11-13-15-17-19-21-23-25-27-35-55-77-89(86,87)63-48-44-61(45-49-63)83-73(85)65(59(4)79-83)51-53-71-75(7,8)67-39-31-33-41-69(67)81(71)57-37-29-28-36-56-80-68-40-32-30-38-66(68)74(5,6)70(80)52-50-64-58(3)78-82(72(64)84)60-42-46-62(47-43-60)88-76-54-34-26-24-22-20-18-16-14-12-10-2/h30-33,38-53,76-77H,9-29,34-37,54-57H2,1-8H3/b64-50-,65-51-,70-52+,71-53+
InChIKeyLDOGCDJLRUXCKH-VTMPCEHASA-N
MW1245.84 g/mol
LogP18.72
Rot. Bonds38

About 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

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 (PubChem CID 145162759) has the molecular formula C75H104N8O4S2 and a molecular weight of 1245.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID145162759
Molecular FormulaC75H104N8O4S2
Molecular Weight1245.84 g/mol
Exact Mass1244.76
IUPAC Name4-[(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
SMILESCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N2N=C(C)/C(=C/C=C3/N(CCCCCCN4/C(=C/C=C5\C(=O)N(c6ccc(SNCCCCCCCCCCCC)cc6)N=C5C)C(C)(C)c5ccccc54)c4ccccc4C3(C)C)C2=O)cc1
InChIInChI=1S/C75H104N8O4S2/c1-9-11-13-15-17-19-21-23-25-27-35-55-77-89(86,87)63-48-44-61(45-49-63)83-73(85)65(59(4)79-83)51-53-71-75(7,8)67-39-31-33-41-69(67)81(71)57-37-29-28-36-56-80-68-40-32-30-38-66(68)74(5,6)70(80)52-50-64-58(3)78-82(72(64)84)60-42-46-62(47-43-60)88-76-54-34-26-24-22-20-18-16-14-12-10-2/h30-33,38-53,76-77H,9-29,34-37,54-57H2,1-8H3/b64-50-,65-51-,70-52+,71-53+
InChIKeyLDOGCDJLRUXCKH-VTMPCEHASA-N
XLogP18.72
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.84
LogP ≤ 518.72
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-[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 with MolForge

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Related Compounds

4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide
CID 145162761
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
(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
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
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
CID 54402595
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
N-[[(2Z)-2-ethylidene-3,3-dimethylindol-1-yl]methyl]-4-methylbenzenesulfonamide
CID 163666804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCNS(=O)(=O)c1ccc(N2N=C(C)/C(=C/C=C3/N(CCCCCCN4/C(=C/C=C5\C(=O)N(c6ccc(SNCCCCCCCCCCCC)cc6)N=C5C)C(C)(C)c5ccccc54)c4ccccc4C3(C)C)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LDOGCDJLRUXCKH-VTMPCEHASA-N. The full InChI is InChI=1S/C75H104N8O4S2/c1-9-11-13-15-17-19-21-23-25-27-35-55-77-89(86,87)63-48-44-61(45-49-63)83-73(85)65(59(4)79-83)51-53-71-75(7,8)67-39-31-33-41-69(67)81(71)57-37-29-28-36-56-80-68-40-32-30-38-66(68)74(5,6)70(80)52-50-64-58(3)78-82(72(64)84)60-42-46-62(47-43-60)88-76-54-34-26-24-22-20-18-16-14-12-10-2/h30-33,38-53,76-77H,9-29,34-37,54-57H2,1-8H3/b64-50-,65-51-,70-52+,71-53+.
What are the key properties of 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?
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 has a molecular weight of 1245.84 g/mol, XLogP of 18.72, 38 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-[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 is sourced from PubChem (CID 145162759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).