2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methyl-thiophene; zirconium(4+); dichloride

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.CC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.CC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.[Cl-].[Cl-].[Zr+4]

InChI

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