gallium 4-[(3Z,5E)-3,5-bis(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

Systemtic Name: gallium 4-[(3Z,5E)-3,5-bis(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid Openeye Name: gallium 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid CAS Name: gallium 4-[(3Z,5E)-3,5-bis(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-triazolidin-1-yl]benzoic acid IUPAC Name: gallium 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid Traditional Name: gallium 4-[(3Z,5E)-3,5-bis(6-ketocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid Formula: C42H30GaN6O8+3 MolecularWeight: 816.446

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=C1.C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=C1.[Ga+3]

Isomeric SMILES

C1=C/C(=C\2/NN(/C(=C\3/C(=O)C=CC=C3)/N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1.C1=C/C(=C\2/NN(/C(=C\3/C(=O)C=CC=C3)/N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1.[Ga+3]

InChI

InChI=1S/2C21H15N3O4.Ga/c2*25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28;/h2*1-12,22-23H,(H,27,28);/q;;+3/b2*19-15-,20-16+;