1-phenylbutane-1,3-dione; titanium; 4,7,7-trimethylbicyclo[2.2.1]heptan-3-olate

Systemtic Name: 1-phenylbutane-1,3-dione; titanium; 4,7,7-trimethylbicyclo[2.2.1]heptan-3-olate Openeye Name: 1-phenylbutane-1,3-dione; titanium; 1,7,7-trimethylnorbornan-2-olate CAS Name: 1-phenylbutane-1,3-dione; titanium; 4,7,7-trimethyl-3-bicyclo[2.2.1]heptanolate IUPAC Name: 1-phenylbutane-1,3-dione; titanium; 4,7,7-trimethylbicyclo[2.2.1]heptan-3-olate Traditional Name: 1-phenylbutane-1,3-dione; titanium; 1,7,7-trimethylnorbornan-2-olate Formula: C40H52O6Ti-4 MolecularWeight: 676.70428

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC1(C2CCC1(C(C2)[O-])C)C.CC1(C2CCC1(C(C2)[O-])C)C.[Ti]

Isomeric SMILES

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC1(C2CCC1(C(C2)[O-])C)C.CC1(C2CCC1(C(C2)[O-])C)C.[Ti]

InChI

InChI=1S/2C10H9O2.2C10H17O.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-9(2)7-4-5-10(9,3)8(11)6-7;/h2*2-7H,1H3;2*7-8H,4-6H2,1-3H3;/q4*-1;