2,6-bis(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; ruthenium(3+); triisothiocyanate

Systemtic Name: 2,6-bis(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; ruthenium(3+); triisothiocyanate Openeye Name: 2,6-bis(4-carboxy-2-pyridyl)pyridine-4-carboxylic acid; ruthenium(3+); triisothiocyanate CAS Name: 2,6-bis(4-carboxy-2-pyridinyl)-4-pyridinecarboxylic acid; ruthenium(3+); triisothiocyanate IUPAC Name: 2,6-bis(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid; ruthenium(3+); triisothiocyanate Traditional Name: 2,6-bis(4-carboxy-2-pyridyl)isonicotinic acid; ruthenium(3+); triisothiocyanate Formula: C21H11N6O6RuS3 MolecularWeight: 640.61364

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(C=C1C(=O)O)C2=CC(=CC(=N2)C3=NC=CC(=C3)C(=O)O)C(=O)O.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.[Ru+3]

Isomeric SMILES

C1=CN=C(C=C1C(=O)O)C2=CC(=CC(=N2)C3=NC=CC(=C3)C(=O)O)C(=O)O.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.[Ru+3]

InChI

InChI=1S/C18H11N3O6.3CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);;;;/q;3*-1;+3