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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.CCCCC1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCCCC1=CC=C(C=C1)C2=C3C=[C-]C(C3=CC=C2)C4=CC=C(S4)C.CCCCC1=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*1-3-4-6-18-10-12-19(13-11-18)20-7-5-8-21-22(20)14-15-23(21)24-16-9-17(2)25-24;;;/h2*5,7-14,16,23H,3-4,6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2