2,2-dimethylpropanoate; 1H-inden-1-ide; zirconium(2+)

Systemtic Name: 2,2-dimethylpropanoate; 1H-inden-1-ide; zirconium(2+) Openeye Name: 2,2-dimethylpropanoate; 1H-inden-1-ide; zirconium(2+) CAS Name: 2,2-dimethylpropanoate; 1H-inden-1-ide; zirconium(2+) IUPAC Name: 2,2-dimethylpropanoate; 1H-inden-1-ide; zirconium(2+) Traditional Name: 2,2-dimethylpropionate; 1H-inden-1-ide; zirconium(2+) Formula: C42H48O6Zr3 MolecularWeight: 922.49892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[Zr+2].[Zr+2].[Zr+2]

Isomeric SMILES

CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[Zr+2].[Zr+2].[Zr+2]

InChI

InChI=1S/3C9H7.3C5H10O2.3Zr/c3*1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;;;/h3*1-7H;3*1-3H3,(H,6,7);;;/q3*-1;;;;3*+2/p-3