1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate

Systemtic Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Openeye Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate CAS Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate IUPAC Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Traditional Name: 1,2,3,5-tetramethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Formula: C48H54O6Ti3 MolecularWeight: 870.53976

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Descriptors Computed from Structure

Canonical SMILES:

CC1[C-]=C(C(=C1C)C)C.CC1[C-]=C(C(=C1C)C)C.CC1[C-]=C(C(=C1C)C)C.C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ti+2].[Ti+2].[Ti+2]

Isomeric SMILES

CC1[C-]=C(C(=C1C)C)C.CC1[C-]=C(C(=C1C)C)C.CC1[C-]=C(C(=C1C)C)C.C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ti+2].[Ti+2].[Ti+2]

InChI

InChI=1S/3C9H13.3C7H6O2.3Ti/c3*1-6-5-7(2)9(4)8(6)3;3*8-7(9)6-4-2-1-3-5-6;;;/h3*6H,1-4H3;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3