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

Systemtic Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-1-methyl-pyrrole; zirconium(4+); dichloride Openeye Name: 2-ethyl-1-methyl-5-[4-(4-sec-butylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride CAS Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-1-methylpyrrole; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-1-methylpyrrole; zirconium(4+); dichloride Traditional Name: 2-ethyl-1-methyl-5-[4-(4-sec-butylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride Formula: C52H56Cl2N2Zr MolecularWeight: 871.14444

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

Isomeric SMILES

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

InChI

InChI=1S/2C26H28N.2ClH.Zr/c2*1-5-18(3)19-10-12-20(13-11-19)24-9-7-8-21-16-22(17-25(21)24)26-15-14-23(6-2)27(26)4;;;/h2*7-18H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2