2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate

Systemtic Name: 2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Openeye Name: 2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate CAS Name: 2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate IUPAC Name: 2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Traditional Name: 2-cyclopentylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Formula: C51H54O6Zr3 MolecularWeight: 1036.64286

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C2=[C-]CC=C2.C1CCC(C1)C2=[C-]CC=C2.C1CCC(C1)C2=[C-]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

C1CCC(C1)C2=[C-]CC=C2.C1CCC(C1)C2=[C-]CC=C2.C1CCC(C1)C2=[C-]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/3C10H13.3C7H6O2.3Zr/c3*1-2-6-9(5-1)10-7-3-4-8-10;3*8-7(9)6-4-2-1-3-5-6;;;/h3*1,5,10H,2-4,7-8H2;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3