3,6-ditert-butyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride

Systemtic Name: 3,6-ditert-butyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride Openeye Name: 3,6-ditert-butyl-1H-inden-1-ide; methylenezirconium(2+); dichloride CAS Name: 3,6-ditert-butyl-1H-inden-1-ide; methylenezirconium(2+); dichloride IUPAC Name: 3,6-ditert-butyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride Traditional Name: 3,6-ditert-butyl-1H-inden-1-ide; methylenezirconium(2+); dichloride Formula: C70H96Cl2Zr2-2 MolecularWeight: 1190.86524

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.C=[Zr+2].C=[Zr+2].[Cl-].[Cl-]

Isomeric SMILES

CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[CH-]C2=C1C=CC(=C2)C(C)(C)C.C=[Zr+2].C=[Zr+2].[Cl-].[Cl-]

InChI

InChI=1S/4C17H23.2CH2.2ClH.2Zr/c4*1-16(2,3)13-8-9-14-12(11-13)7-10-15(14)17(4,5)6;;;;;;/h4*7-11H,1-6H3;2*1H2;2*1H;;/q4*-1;;;;;2*+2/p-2