2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+)

Systemtic Name: 2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+) Openeye Name: 2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+) CAS Name: 2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+) IUPAC Name: 2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+) Traditional Name: 2,5-ditert-butylcyclopenta-1,3-diene; 2-(trifluoromethyl)phenol; zirconium(2+) Formula: C40H52F6O2Zr MolecularWeight: 770.054099

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.C1=CC=C(C(=C1)C(F)(F)F)O.C1=CC=C(C(=C1)C(F)(F)F)O.[Zr+2]

Isomeric SMILES

CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.C1=CC=C(C(=C1)C(F)(F)F)O.C1=CC=C(C(=C1)C(F)(F)F)O.[Zr+2]

InChI

InChI=1S/2C13H21.2C7H5F3O.Zr/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*8-7(9,10)5-3-1-2-4-6(5)11;/h2*7-9H,1-6H3;2*1-4,11H;/q2*-1;;;+2