4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate

Systemtic Name: 4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Openeye Name: 4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate CAS Name: 4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate IUPAC Name: 4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Traditional Name: 4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Formula: C48H48O6Ti3 MolecularWeight: 864.49212

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)[CH-]C=C2.C1CCC2=C(C1)[CH-]C=C2.C1CCC2=C(C1)[CH-]C=C2.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

C1CCC2=C(C1)[CH-]C=C2.C1CCC2=C(C1)[CH-]C=C2.C1CCC2=C(C1)[CH-]C=C2.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/3C9H11.3C7H6O2.3Ti/c3*1-2-5-9-7-3-6-8(9)4-1;3*8-7(9)6-4-2-1-3-5-6;;;/h3*3,6-7H,1-2,4-5H2;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3