1-phenylbutane-1,3-dione; quinolin-4-olate; titanium(4+); hydrochloride

Systemtic Name: 1-phenylbutane-1,3-dione; quinolin-4-olate; titanium(4+); hydrochloride Openeye Name: 1-phenylbutane-1,3-dione; quinolin-4-olate; titanium(4+); hydrochloride CAS Name: 1-phenylbutane-1,3-dione; 4-quinolinolate; titanium(4+); hydrochloride IUPAC Name: 1-phenylbutane-1,3-dione; quinolin-4-olate; titanium(4+); hydrochloride Traditional Name: 1-phenylbutane-1,3-dione; quinolin-4-olate; titanium(4+); hydrochloride Formula: C38H31ClN2O6Ti MolecularWeight: 694.98254

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.C1=CC=C2C(=C1)C(=CC=N2)[O-].C1=CC=C2C(=C1)C(=CC=N2)[O-].Cl.[Ti+4]

Isomeric SMILES

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.C1=CC=C2C(=C1)C(=CC=N2)[O-].C1=CC=C2C(=C1)C(=CC=N2)[O-].Cl.[Ti+4]

InChI

InChI=1S/2C10H9O2.2C9H7NO.ClH.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*11-9-5-6-10-8-4-2-1-3-7(8)9;;/h2*2-7H,1H3;2*1-6H,(H,10,11);1H;/q2*-1;;;;+4/p-2