1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylethanoic acid

Systemtic Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylethanoic acid Openeye Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid CAS Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid IUPAC Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid Traditional Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid Formula: C69H61O6Ti- MolecularWeight: 1034.08604

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Descriptors Computed from Structure

Canonical SMILES:

CC1[C-]=C(C(=C1C)C)C.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.[Ti]

Isomeric SMILES

CC1[C-]=C(C(=C1C)C)C.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.[Ti]

InChI

InChI=1S/3C20H16O2.C9H13.Ti/c3*21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-5-7(2)9(4)8(6)3;/h3*1-15H,(H,21,22);6H,1-4H3;/q;;;-1;