2-butylcyclopenta-1,3-diene; 2,6-di(propan-2-yloxy)phenolate; zirconium(2+)

Systemtic Name: 2-butylcyclopenta-1,3-diene; 2,6-di(propan-2-yloxy)phenolate; zirconium(2+) Openeye Name: 2-butylcyclopenta-1,3-diene; 2,6-diisopropoxyphenolate; zirconium(2+) CAS Name: 2-butylcyclopenta-1,3-diene; 2,6-di(propan-2-yloxy)phenolate; zirconium(2+) IUPAC Name: 2-butylcyclopenta-1,3-diene; 2,6-di(propan-2-yloxy)phenolate; zirconium(2+) Traditional Name: 2-butylcyclopenta-1,3-diene; 2,6-diisopropoxyphenolate; zirconium(2+) Formula: C60H86O6Zr2-2 MolecularWeight: 1085.76924

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CC(C)OC1=C(C(=CC=C1)OC(C)C)[O-].CC(C)OC1=C(C(=CC=C1)OC(C)C)[O-].[Zr+2].[Zr+2]

Isomeric SMILES

CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CC(C)OC1=C(C(=CC=C1)OC(C)C)[O-].CC(C)OC1=C(C(=CC=C1)OC(C)C)[O-].[Zr+2].[Zr+2]

InChI

InChI=1S/2C12H18O3.4C9H13.2Zr/c2*1-8(2)14-10-6-5-7-11(12(10)13)15-9(3)4;4*1-2-3-6-9-7-4-5-8-9;;/h2*5-9,13H,1-4H3;4*4,7H,2-3,5-6H2,1H3;;/q;;4*-1;2*+2/p-2