methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylethanoic acid

Systemtic Name: methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylethanoic acid Openeye Name: methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid CAS Name: methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid IUPAC Name: methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid Traditional Name: methanolate; 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid Formula: C51H50O5Ti MolecularWeight: 790.8067

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[C-]C(C(=C1C)C)(C)C.C[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+2]

Isomeric SMILES

CC1=[C-]C(C(=C1C)C)(C)C.C[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+2]

InChI

InChI=1S/2C20H16O2.C10H15.CH3O.Ti/c2*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;1-7-6-10(4,5)9(3)8(7)2;1-2;/h2*1-15H,(H,21,22);1-5H3;1H3;/q;;2*-1;+2