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

Systemtic Name: 2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride Openeye Name: 2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride CAS Name: 2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]-5-phenylthiophene; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]-5-phenylthiophene; zirconium(4+); dichloride Traditional Name: 2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]-5-phenyl-thiophene; zirconium(4+); dichloride Formula: C54H42Cl2S2Zr MolecularWeight: 917.17128

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.CCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(S4)C5=CC=CC=C5.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C27H21S.2ClH.Zr/c2*1-2-19-11-13-20(14-12-19)24-10-6-9-22-17-23(18-25(22)24)27-16-15-26(28-27)21-7-4-3-5-8-21;;;/h2*3-18H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2