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

Systemtic Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-thiophene; zirconium(4+); dichloride Openeye Name: 2-ethyl-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-ethylthiophene; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylthiophene; zirconium(4+); dichloride Traditional Name: 2-ethyl-5-[4-(4-sec-butylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Formula: C50H50Cl2S2Zr MolecularWeight: 877.192

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C25H25S.2ClH.Zr/c2*1-4-17(3)18-9-11-19(12-10-18)23-8-6-7-20-15-21(16-24(20)23)25-14-13-22(5-2)26-25;;;/h2*6-17H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2