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

Systemtic Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylethanoic acid Openeye Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid CAS Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid IUPAC Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid Traditional Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); 2,2,2-triphenylacetic acid Formula: C60H62O4Ti MolecularWeight: 894.99888

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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