1-phenylbutane-1,3-dione; pyridin-2-olate; titanium(4+); hydrochloride

Systemtic Name: 1-phenylbutane-1,3-dione; pyridin-2-olate; titanium(4+); hydrochloride Openeye Name: 1-phenylbutane-1,3-dione; pyridin-2-olate; titanium(4+); hydrochloride CAS Name: 1-phenylbutane-1,3-dione; 2-pyridinolate; titanium(4+); hydrochloride IUPAC Name: 1-phenylbutane-1,3-dione; pyridin-2-olate; titanium(4+); hydrochloride Traditional Name: 1-phenylbutane-1,3-dione; pyridin-2-olate; titanium(4+); hydrochloride Formula: C30H27ClN2O6Ti MolecularWeight: 594.86518

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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=NC(=C1)[O-].C1=CC=NC(=C1)[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=NC(=C1)[O-].C1=CC=NC(=C1)[O-].Cl.[Ti+4]

InChI

InChI=1S/2C10H9O2.2C5H5NO.ClH.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*7-5-3-1-2-4-6-5;;/h2*2-7H,1H3;2*1-4H,(H,6,7);1H;/q2*-1;;;;+4/p-2