but-2-ene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide

Systemtic Name: but-2-ene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide Openeye Name: but-2-ene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide CAS Name: 2-butene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide IUPAC Name: but-2-ene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide Traditional Name: but-2-ene-1,1-diol; gadolinium(2+); 1,10-phenanthroline-1,10-diide Formula: C48H64Gd2N4O12 MolecularWeight: 1203.54136

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Descriptors Computed from Structure

Canonical SMILES:

CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.[Gd+2].[Gd+2]

Isomeric SMILES

CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.CC=CC(O)O.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.[Gd+2].[Gd+2]

InChI

InChI=1S/2C12H8N2.6C4H8O2.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2-3-4(5)6;;/h2*1-8H;6*2-6H,1H3;;/q2*-2;;;;;;;2*+2