3-[1-[3-oxidanidyl-2-(2-phenylpropan-2-yl)phenyl]-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]-2-(2-phenylpropan-2-yl)phenolate; titanium(4+)

Systemtic Name: 3-[1-[3-oxidanidyl-2-(2-phenylpropan-2-yl)phenyl]-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]-2-(2-phenylpropan-2-yl)phenolate; titanium(4+) Openeye Name: 3-[1,2-dihydroxy-1-[2-(1-methyl-1-phenyl-ethyl)-3-oxido-phenyl]-2-oxo-ethyl]-2-(1-methyl-1-phenyl-ethyl)phenolate; titanium(4+) CAS Name: 3-[1,2-dihydroxy-1-[3-oxido-2-(2-phenylpropan-2-yl)phenyl]-2-oxoethyl]-2-(2-phenylpropan-2-yl)phenolate; titanium(4+) IUPAC Name: 3-[1,2-dihydroxy-1-[3-oxido-2-(2-phenylpropan-2-yl)phenyl]-2-oxoethyl]-2-(2-phenylpropan-2-yl)phenolate; titanium(4+) Traditional Name: 2-cumyl-3-[1-(2-cumyl-3-oxido-phenyl)-1,2-dihydroxy-2-keto-ethyl]phenolate; titanium(4+) Formula: C64H60O10Ti MolecularWeight: 1037.0222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=CC=C1)C2=C(C=CC=C2[O-])C(C3=C(C(=CC=C3)[O-])C(C)(C)C4=CC=CC=C4)(C(=O)O)O.CC(C)(C1=CC=CC=C1)C2=C(C=CC=C2[O-])C(C3=C(C(=CC=C3)[O-])C(C)(C)C4=CC=CC=C4)(C(=O)O)O.[Ti+4]

Isomeric SMILES

CC(C)(C1=CC=CC=C1)C2=C(C=CC=C2[O-])C(C3=C(C(=CC=C3)[O-])C(C)(C)C4=CC=CC=C4)(C(=O)O)O.CC(C)(C1=CC=CC=C1)C2=C(C=CC=C2[O-])C(C3=C(C(=CC=C3)[O-])C(C)(C)C4=CC=CC=C4)(C(=O)O)O.[Ti+4]

InChI

InChI=1S/2C32H32O5.Ti/c2*1-30(2,21-13-7-5-8-14-21)27-23(17-11-19-25(27)33)32(37,29(35)36)24-18-12-20-26(34)28(24)31(3,4)22-15-9-6-10-16-22;/h2*5-20,33-34,37H,1-4H3,(H,35,36);/q;;+4/p-4