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LJZ

Summary
Name:4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]
Formula:C28 H24 Cl2 N6 O4
Formal charge:0
Formula weight:579.434 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]
OpenEye OEToolkits1.7.0(NE)-N'-(2-chlorophenyl)-N-[[4-[[(E)-[4-[(2-chlorophenyl)amino]-4-oxo-butanoyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methylimino]butanediamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccccc1NC(=O)CCC(=O)/N=N/C=C3\C=C/C(=C\N=N\C(=O)CCC(=O)Nc2ccccc2Cl)C=C3
SMILES_CANONICALCACTVS3.370Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl
SMILESCACTVS3.370Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(c(cc1)Cl)NC(=O)CCC(=O)/N=N/C=C2C=CC(=C/N=N/C(=O)CCC(=O)Nc3c(cccc3)Cl)C=C2
SMILESOpenEye OEToolkits1.7.0c1ccc(c(c1)NC(=O)CCC(=O)N=NC=C2C=CC(=CN=NC(=O)CCC(=O)Nc3ccccc3Cl)C=C2)Cl
InChIInChI1.03InChI=1S/C28H24Cl2N6O4/c29-21-5-1-3-7-23(21)33-25(37)13-15-27(39)35-31-17-19-9-11-20(12-10-19)18-32-36-28(40)16-14-26(38)34-24-8-4-2-6-22(24)30/h1-12,17-18H,13-16H2,(H,33,37)(H,34,38)/b19-17-,20-18-,35-31+,36-32+
InChIKeyInChI1.03HTJQQXMFDMUXSX-MDQGHDFKSA-N

218853

PDB entries from 2024-04-24

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