2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylethanoic acid

Systemtic Name: 2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylethanoic acid Openeye Name: 2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid CAS Name: 2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid IUPAC Name: 2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid Traditional Name: 2,3-dimethylcyclopenta-1,3-diene; titanium; 2,2,2-triphenylacetic acid Formula: C67H57O6Ti- MolecularWeight: 1006.03288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC[C-]=C1C.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=CC[C-]=C1C.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.C7H9.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;1-6-4-3-5-7(6)2;/h3*1-15H,(H,21,22);4H,3H2,1-2H3;/q;;;-1;