4-[(3Z,5E,7Z)-1-azanylidene-7-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyano-hexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2,4-dicyano-hepta-1,3,5-trien-3-yl]benzoic acid

Systemtic Name: 4-[(3Z,5E,7Z)-1-azanylidene-7-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyano-hexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2,4-dicyano-hepta-1,3,5-trien-3-yl]benzoic acid Openeye Name: 4-[(1Z,3E,5Z)-5-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyano-hexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-cyano-1-(1-cyano-2-imino-vinyl)penta-1,3-dienyl]benzoic acid CAS Name: 4-[(3Z,5E,7Z)-7-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-ethoxycarbonyl-1-piperazinyl)-1-cyclopent-2-enylidene]-2,4-dicyano-1-iminohepta-1,3,5-trien-3-yl]benzoic acid IUPAC Name: 4-[(3Z,5E,7Z)-7-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2,4-dicyano-1-iminohepta-1,3,5-trien-3-yl]benzoic acid Traditional Name: 4-[(1Z,3E,5Z)-5-[2-(4-carbethoxypiperazino)-3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyano-hexa-1,3,5-trienyl]cyclopent-2-en-1-ylidene]-2-cyano-1-(1-cyano-2-imino-vinyl)penta-1,3-dienyl]benzoic acid Formula: C44H34N8O6 MolecularWeight: 770.79076

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=C(CCC2=CC=CC(=C(C3=CC=C(C=C3)C(=O)O)C(=C=N)C#N)C#N)C=CC=C(C#N)C(=C(C#N)[N+]#[C-])C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C\2=C(CC/C2=C/C=C/C(=C(\C3=CC=C(C=C3)C(=O)O)/C(=C=N)C#N)/C#N)/C=C/C=C(\C#N)/C(=C(\C#N)/[N+]#[C-])/C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C44H34N8O6/c1-3-58-44(57)52-22-20-51(21-23-52)41-31(6-4-8-35(24-45)39(37(26-47)27-48)29-10-16-33(17-11-29)42(53)54)14-15-32(41)7-5-9-36(25-46)40(38(28-49)50-2)30-12-18-34(19-13-30)43(55)56/h4-13,16-19,47H,3,14-15,20-23H2,1H3,(H,53,54)(H,55,56)/b7-5+,8-4+,31-6-,36-9+,39-35-,40-38+