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

Systemtic Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-1-methyl-5-propyl-pyrrole; zirconium(4+); dichloride Openeye Name: 1-methyl-2-propyl-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]-1-methyl-5-propylpyrrole; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-1-methyl-5-propylpyrrole; zirconium(4+); dichloride Traditional Name: 1-methyl-2-propyl-5-[4-(4-sec-butylphenyl)-1H-inden-1-id-2-yl]pyrrole; zirconium(4+); dichloride Formula: C54H60Cl2N2Zr MolecularWeight: 899.1976

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.CCCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCCC1=CC=C(N1C)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)CC.CCCC1=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/2C27H30N.2ClH.Zr/c2*1-5-8-24-15-16-27(28(24)4)23-17-22-9-7-10-25(26(22)18-23)21-13-11-20(12-14-21)19(3)6-2;;;/h2*7,9-19H,5-6,8H2,1-4H3;2*1H;/q2*-1;;;+4/p-2