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

Systemtic Name: 2-butylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Openeye Name: 2-butylcyclopenta-1,3-diene; zirconium(2+); tribenzoate CAS Name: 2-butylcyclopenta-1,3-diene; zirconium(2+); tribenzoate IUPAC Name: 2-butylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Traditional Name: 2-butylcyclopenta-1,3-diene; zirconium(2+); tribenzoate Formula: C48H54O6Zr3 MolecularWeight: 1000.61076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.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

CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.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/3C9H13.3C7H6O2.3Zr/c3*1-2-3-6-9-7-4-5-8-9;3*8-7(9)6-4-2-1-3-5-6;;;/h3*4,7H,2-3,5-6H2,1H3;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3