2-[4-(4-butan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methyl-thiophene; zirconium(4+); dichloride

Systemtic Name: 2-[4-(4-butan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methyl-thiophene; zirconium(4+); dichloride Openeye Name: 2-methyl-5-[4-(4-sec-butylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride CAS Name: 2-[4-(4-butan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-butan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene; zirconium(4+); dichloride Traditional Name: 2-methyl-5-[4-(4-sec-butylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride Formula: C48H46Cl2S2Zr MolecularWeight: 849.13884

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.CCC(C)C1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.CCC(C)C1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C24H23S.2ClH.Zr/c2*1-4-16(2)18-9-11-19(12-10-18)20-6-5-7-21-22(20)13-14-23(21)24-15-8-17(3)25-24;;;/h2*5-13,15-16,23H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2