1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium

Systemtic Name: 1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium Openeye Name: 1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium CAS Name: 1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium IUPAC Name: 1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium Traditional Name: 1,3-ditert-butylcyclopenta-1,3-diene; 4-(trifluoromethyl)phenol; zirconium Formula: C40H54F6O2Zr MolecularWeight: 772.069979

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC1)C(C)(C)C.CC(C)(C)C1=CC(=CC1)C(C)(C)C.C1=CC(=CC=C1C(F)(F)F)O.C1=CC(=CC=C1C(F)(F)F)O.[Zr]

Isomeric SMILES

CC(C)(C)C1=CC(=CC1)C(C)(C)C.CC(C)(C)C1=CC(=CC1)C(C)(C)C.C1=CC(=CC=C1C(F)(F)F)O.C1=CC(=CC=C1C(F)(F)F)O.[Zr]

InChI

InChI=1S/2C13H22.2C7H5F3O.Zr/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*7,9H,8H2,1-6H3;2*1-4,11H;