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

Systemtic Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Openeye Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); tribenzoate CAS Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); tribenzoate IUPAC Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Traditional Name: 1,2,3,5,5-pentamethylcyclopenta-1,3-diene; titanium(2+); tribenzoate Formula: C51H60O6Ti3 MolecularWeight: 912.6195

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[C-]C(C(=C1C)C)(C)C.CC1=[C-]C(C(=C1C)C)(C)C.CC1=[C-]C(C(=C1C)C)(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)C.CC1=[C-]C(C(=C1C)C)(C)C.CC1=[C-]C(C(=C1C)C)(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/3C10H15.3C7H6O2.3Ti/c3*1-7-6-10(4,5)9(3)8(7)2;3*8-7(9)6-4-2-1-3-5-6;;;/h3*1-5H3;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3