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

Systemtic Name: 2-ethyl-1-methyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride Openeye Name: 2-ethyl-1-methyl-5-[4-(p-tolyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride CAS Name: 2-ethyl-1-methyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride IUPAC Name: 2-ethyl-1-methyl-5-[4-(4-methylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride Traditional Name: 2-ethyl-1-methyl-5-[4-(p-tolyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride Formula: C46H44Cl2N2Zr MolecularWeight: 786.98496

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C.CCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C.CCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C23H22N.2ClH.Zr/c2*1-4-20-12-13-23(24(20)3)19-14-18-6-5-7-21(22(18)15-19)17-10-8-16(2)9-11-17;;;/h2*5-15H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2