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

Systemtic Name: 2-[4-(4-hexylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride Openeye Name: 2-[4-(4-hexylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride CAS Name: 2-[4-(4-hexylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethylpyrrole; zirconium(4+); dichloride IUPAC Name: 2-[4-(4-hexylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethylpyrrole; zirconium(4+); dichloride Traditional Name: 2-[4-(4-hexylphenyl)-1H-inden-1-id-2-yl]-1,5-dimethyl-pyrrole; zirconium(4+); dichloride Formula: C54H60Cl2N2Zr MolecularWeight: 899.1976

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.CCCCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.CCCCCCC1=CC=C(C=C1)C2=CC=CC3=C2C=C([CH-]3)C4=CC=C(N4C)C.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C27H30N.2ClH.Zr/c2*1-4-5-6-7-9-21-13-15-22(16-14-21)25-11-8-10-23-18-24(19-26(23)25)27-17-12-20(2)28(27)3;;;/h2*8,10-19H,4-7,9H2,1-3H3;2*1H;/q2*-1;;;+4/p-2