2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride

Systemtic Name: 2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride Openeye Name: 2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride CAS Name: 2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethylpyrrole; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethylpyrrole; zirconium(4+); dichloride Traditional Name: 2-[4-(4-butylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride Formula: C50H52Cl2N2Zr MolecularWeight: 843.09128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.CCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.CCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C25H26N.2ClH.Zr/c2*1-4-5-7-19-11-13-20(14-12-19)23-9-6-8-21-16-22(17-24(21)23)25-15-10-18(2)26(25)3;;;/h2*6,8-17H,4-5,7H2,1-3H3;2*1H;/q2*-1;;;+4/p-2