2-chloranylphenol; 3-chloranylphenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+)

Systemtic Name: 2-chloranylphenol; 3-chloranylphenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+) Openeye Name: 2-chlorophenol; 3-chlorophenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+) CAS Name: 2-chlorophenol; 3-chlorophenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+) IUPAC Name: 2-chlorophenol; 3-chlorophenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+) Traditional Name: 2-chlorophenol; 3-chlorophenol; 2,5-ditert-butylcyclopenta-1,3-diene; zirconium(2+) Formula: C76H104Cl4O4Zr2 MolecularWeight: 1405.89656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.C1=CC=C(C(=C1)O)Cl.C1=CC=C(C(=C1)O)Cl.C1=CC(=CC(=C1)Cl)O.C1=CC(=CC(=C1)Cl)O.[Zr+2].[Zr+2]

Isomeric SMILES

CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.CC(C)(C)[C-]1C=CC(=C1)C(C)(C)C.C1=CC=C(C(=C1)O)Cl.C1=CC=C(C(=C1)O)Cl.C1=CC(=CC(=C1)Cl)O.C1=CC(=CC(=C1)Cl)O.[Zr+2].[Zr+2]

InChI

InChI=1S/4C13H21.4C6H5ClO.2Zr/c4*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*7-5-2-1-3-6(8)4-5;2*7-5-3-1-2-4-6(5)8;;/h4*7-9H,1-6H3;4*1-4,8H;;/q4*-1;;;;;2*+2