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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CCC(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

CCC(C)C1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CCC(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*1-3-20(2)21-12-14-22(15-13-21)26-11-7-10-24-18-25(19-27(24)26)29-17-16-28(30-29)23-8-5-4-6-9-23;;;/h2*4-20H,3H2,1-2H3;2*1H;/q2*-1;;;+4/p-2