2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate

Systemtic Name: 2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate Openeye Name: 2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate CAS Name: 2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate IUPAC Name: 2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate Traditional Name: 2-methyl-1H-inden-1-ide; titanium(2+); tribenzoate Formula: C51H42O6Ti3 MolecularWeight: 894.47658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC=CC=C2[CH-]1.CC1=CC2=CC=CC=C2[CH-]1.CC1=CC2=CC=CC=C2[CH-]1.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=CC=CC=C2[CH-]1.CC1=CC2=CC=CC=C2[CH-]1.CC1=CC2=CC=CC=C2[CH-]1.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/3C10H9.3C7H6O2.3Ti/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*2-7H,1H3;3*1-5H,(H,8,9);;;/q3*-1;;;;3*+2/p-3