1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride

Systemtic Name: 1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride Openeye Name: 1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride CAS Name: 1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride IUPAC Name: 1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride Traditional Name: 1H-inden-1-ide; methanolate; phenylmethylbenzene; zirconium(4+); chloride Formula: C63H53ClOZr2 MolecularWeight: 1043.99532

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Descriptors Computed from Structure

Canonical SMILES:

C[O-].[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.[Cl-].[Zr+4].[Zr+4]

Isomeric SMILES

C[O-].[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.[Cl-].[Zr+4].[Zr+4]

InChI

InChI=1S/2C13H11.4C9H7.CH3O.ClH.2Zr/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;4*1-2-5-9-7-3-6-8(9)4-1;1-2;;;/h2*1-11H;4*1-7H;1H3;1H;;/q7*-1;;2*+4/p-1