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

Systemtic Name: 2-phenyl-5-[4-(4-propan-2-ylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Openeye Name: 2-[4-(4-isopropylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride CAS Name: 2-phenyl-5-[4-(4-propan-2-ylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride IUPAC Name: 2-phenyl-5-[4-(4-propan-2-ylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Traditional Name: 2-(4-p-cumenyl-1H-inden-1-id-2-yl)-5-phenyl-thiophene; zirconium(4+); dichloride Formula: C56H46Cl2S2Zr MolecularWeight: 945.22444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CC(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)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CC(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/2C28H23S.2ClH.Zr/c2*1-19(2)20-11-13-21(14-12-20)25-10-6-9-23-17-24(18-26(23)25)28-16-15-27(29-28)22-7-4-3-5-8-22;;;/h2*3-19H,1-2H3;2*1H;/q2*-1;;;+4/p-2