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

Systemtic Name: 2-methyl-4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Openeye Name: 2-methyl-4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate CAS Name: 2-methyl-4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate IUPAC Name: 2-methyl-4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Traditional Name: 2-methyl-4,5,6,7-tetrahydro-1H-inden-1-ide; titanium(2+); tribenzoate Formula: C51H54O6Ti3 MolecularWeight: 906.57186

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C([CH-]1)CCCC2.CC1=CC2=C([CH-]1)CCCC2.CC1=CC2=C([CH-]1)CCCC2.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=CC2=C([CH-]1)CCCC2.CC1=CC2=C([CH-]1)CCCC2.CC1=CC2=C([CH-]1)CCCC2.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/3C10H13.3C7H6O2.3Ti/c3*1-8-6-9-4-2-3-5-10(9)7-8;3*8-7(9)6-4-2-1-3-5-6;;;/h3*6-7H,2-5H2,1H3;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3