N,N-diethylcarbamate; 1-(phenylmethyl)inden-1-ide; zirconium(2+)

Systemtic Name: N,N-diethylcarbamate; 1-(phenylmethyl)inden-1-ide; zirconium(2+) Openeye Name: 1-benzylinden-1-ide; N,N-diethylcarbamate; zirconium(2+) CAS Name: N,N-diethylcarbamate; 1-(phenylmethyl)inden-1-ide; zirconium(2+) IUPAC Name: 1-benzylinden-1-ide; N,N-diethylcarbamate; zirconium(2+) Traditional Name: 1-benzylinden-1-ide; N,N-diethylcarbamate; zirconium(2+) Formula: C63H69N3O6Zr3 MolecularWeight: 1237.91046

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.[Zr+2].[Zr+2].[Zr+2]

Isomeric SMILES

CCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.C1=CC=C(C=C1)C[C-]2C=CC3=CC=CC=C23.[Zr+2].[Zr+2].[Zr+2]

InChI

InChI=1S/3C16H13.3C5H11NO2.3Zr/c3*1-2-6-13(7-3-1)12-15-11-10-14-8-4-5-9-16(14)15;3*1-3-6(4-2)5(7)8;;;/h3*1-11H,12H2;3*3-4H2,1-2H3,(H,7,8);;;/q3*-1;;;;3*+2/p-3