ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyladamantan-1-olate

Systemtic Name: ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyladamantan-1-olate Openeye Name: ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyladamantan-1-olate CAS Name: ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyl-1-adamantanolate IUPAC Name: ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyladamantan-1-olate Traditional Name: ethanolate; 1-phenylbutane-1,3-dione; titanium(4+); 3,5,7-trimethyladamantan-1-olate Formula: C35H44O6Ti MolecularWeight: 608.58726

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Descriptors Computed from Structure

Canonical SMILES:

CC[O-].CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC12CC3(CC(C1)(CC(C2)(C3)[O-])C)C.[Ti+4]

Isomeric SMILES

CC[O-].CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC12CC3(CC(C1)(CC(C2)(C3)[O-])C)C.[Ti+4]

InChI

InChI=1S/C13H21O.2C10H9O2.C2H5O.Ti/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11;2*1-8(11)7-10(12)9-5-3-2-4-6-9;1-2-3;/h4-9H2,1-3H3;2*2-7H,1H3;2H2,1H3;/q4*-1;+4