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

Systemtic Name: 2-ethyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Openeye Name: 2-ethyl-5-[4-(p-tolyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride CAS Name: 2-ethyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride IUPAC Name: 2-ethyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Traditional Name: 2-ethyl-5-[4-(p-tolyl)-1H-inden-1-id-2-yl]thiophene; zirconium(4+); dichloride Formula: C44H38Cl2S2Zr MolecularWeight: 793.03252

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

Isomeric SMILES

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

InChI

InChI=1S/2C22H19S.2ClH.Zr/c2*1-3-19-11-12-22(23-19)18-13-17-5-4-6-20(21(17)14-18)16-9-7-15(2)8-10-16;;;/h2*4-14H,3H2,1-2H3;2*1H;/q2*-1;;;+4/p-2