2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride

Systemtic Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride Openeye Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride CAS Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenylthiophene; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenylthiophene; zirconium(4+); dichloride Traditional Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride Formula: C58H50Cl2S2Zr MolecularWeight: 973.2776

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CC(C)(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CC(C)(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C29H25S.2ClH.Zr/c2*1-29(2,3)24-14-12-20(13-15-24)25-11-7-10-22-18-23(19-26(22)25)28-17-16-27(30-28)21-8-5-4-6-9-21;;;/h2*4-19H,1-3H3;2*1H;/q2*-1;;;+4/p-2