2,4-ditert-butylphenolate; 2-methyl-1-[2-(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)propan-2-yl]-3H-cyclopenta[a]naphthalen-3-ide; zirconium(4+); chloride

Systemtic Name: 2,4-ditert-butylphenolate; 2-methyl-1-[2-(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)propan-2-yl]-3H-cyclopenta[a]naphthalen-3-ide; zirconium(4+); chloride Openeye Name: 2,4-ditert-butylphenolate; 2-methyl-1-[1-methyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)ethyl]-3H-cyclopenta[a]naphthalen-3-ide; zirconium(4+); chloride CAS Name: 2,4-ditert-butylphenolate; 2-methyl-1-[2-(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)propan-2-yl]-3H-cyclopenta[a]naphthalen-3-ide; zirconium(4+); chloride IUPAC Name: 2,4-ditert-butylphenolate; 2-methyl-1-[2-(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)propan-2-yl]-3H-cyclopenta[a]naphthalen-3-ide; zirconium(4+); chloride Traditional Name: 2,4-ditert-butylphenolate; 2-methyl-1-[1-methyl-1-(2-methyl-3H-benz[e]inden-3-id-1-yl)ethyl]-3H-benz[e]inden-3-ide; zirconium(4+); chloride Formula: C45H47ClOZr MolecularWeight: 730.53108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C([CH-]1)C=CC3=CC=CC=C32)C(C)(C)C4=C([CH-]C5=C4C6=CC=CC=C6C=C5)C.CC(C)(C)C1=CC(=C(C=C1)[O-])C(C)(C)C.[Cl-].[Zr+4]

Isomeric SMILES

CC1=C(C2=C([CH-]1)C=CC3=CC=CC=C32)C(C)(C)C4=C([CH-]C5=C4C6=CC=CC=C6C=C5)C.CC(C)(C)C1=CC(=C(C=C1)[O-])C(C)(C)C.[Cl-].[Zr+4]

InChI

InChI=1S/C31H26.C14H22O.ClH.Zr/c1-19-17-23-15-13-21-9-5-7-11-25(21)27(23)29(19)31(3,4)30-20(2)18-24-16-14-22-10-6-8-12-26(22)28(24)30;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;;/h5-18H,1-4H3;7-9,15H,1-6H3;1H;/q-2;;;+4/p-2