tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidyl-2,3-dihydro-1-benzofuran; titanium(4+)

Systemtic Name: tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidyl-2,3-dihydro-1-benzofuran; titanium(4+) Openeye Name: tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidyl-2,3-dihydrobenzofuran; titanium(4+) CAS Name: tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidyl-2,3-dihydrobenzofuran; titanium(4+) IUPAC Name: tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidyl-2,3-dihydro-1-benzofuran; titanium(4+) Traditional Name: tert-butyl-(3,5-dimethylphenyl)azanide; 3-methanidylcoumaran; titanium(4+) Formula: C45H63N3OTi MolecularWeight: 709.86822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.[CH2-]C1COC2=CC=CC=C12.[Ti+4]

Isomeric SMILES

CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.CC1=CC(=CC(=C1)[N-]C(C)(C)C)C.[CH2-]C1COC2=CC=CC=C12.[Ti+4]

InChI

InChI=1S/3C12H18N.C9H9O.Ti/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;1-7-6-10-9-5-3-2-4-8(7)9;/h3*6-8H,1-5H3;2-5,7H,1,6H2;/q4*-1;+4