cyclopenta-1,4-dien-1-ylmethylbenzene; zirconium(2+); tribenzoate

Systemtic Name: cyclopenta-1,4-dien-1-ylmethylbenzene; zirconium(2+); tribenzoate Openeye Name: cyclopenta-1,4-dien-1-ylmethylbenzene; zirconium(2+); tribenzoate CAS Name: 1-cyclopenta-1,4-dienylmethylbenzene; zirconium(2+); tribenzoate IUPAC Name: cyclopenta-1,4-dien-1-ylmethylbenzene; zirconium(2+); tribenzoate Traditional Name: cyclopenta-1,4-dien-1-ylmethylbenzene; zirconium(2+); tribenzoate Formula: C57H48O6Zr3 MolecularWeight: 1102.65942

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC(=[C-]1)CC2=CC=CC=C2.C1C=CC(=[C-]1)CC2=CC=CC=C2.C1C=CC(=[C-]1)CC2=CC=CC=C2.C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Zr+2].[Zr+2].[Zr+2]

Isomeric SMILES

C1C=CC(=[C-]1)CC2=CC=CC=C2.C1C=CC(=[C-]1)CC2=CC=CC=C2.C1C=CC(=[C-]1)CC2=CC=CC=C2.C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Zr+2].[Zr+2].[Zr+2]

InChI

InChI=1S/3C12H11.3C7H6O2.3Zr/c3*1-2-6-11(7-3-1)10-12-8-4-5-9-12;3*8-7(9)6-4-2-1-3-5-6;;;/h3*1-4,6-8H,5,10H2;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3