4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride

Systemtic Name: 4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride Openeye Name: 4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylenezirconium(2+); dichloride CAS Name: 4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylenezirconium(2+); dichloride IUPAC Name: 4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylidenezirconium(2+); dichloride Traditional Name: 4,6-dimethyl-3-phenyl-1H-inden-1-ide; methylenezirconium(2+); dichloride Formula: C70H64Cl2Zr2-2 MolecularWeight: 1158.61116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.C=[Zr+2].C=[Zr+2].[Cl-].[Cl-]

Isomeric SMILES

CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.CC1=CC(=C2C(=C1)[CH-]C=C2C3=CC=CC=C3)C.C=[Zr+2].C=[Zr+2].[Cl-].[Cl-]

InChI

InChI=1S/4C17H15.2CH2.2ClH.2Zr/c4*1-12-10-13(2)17-15(11-12)8-9-16(17)14-6-4-3-5-7-14;;;;;;/h4*3-11H,1-2H3;2*1H2;2*1H;;/q4*-1;;;;;2*+2/p-2