Geometry & MOs

Info

ID:

404463

PubChem CID:

135066421

Reduced:

CuN8C56F64 (1)

Stoich.:

AB8C56D64 (1)

Weight, g/mol:

2537.407852

ΔHf, kcal/mol:

-2607.07

Dipole, Da:

3.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.456353

Charge, e:

 0

Chem-info

IUPAC name:

zinc;6,7,15,16,24,25,33,34-octakis(3,5-dichlorophenyl)-5,8,14,17,23,26,32,35-octahexoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

C12=C(C(=C(C(=C1F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)F)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)F)C(=N7)N=C2[N-]3)C(=C(C(=C6F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)F)C9=C4C(=C(C(=C9F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)F.[Cu+2]

DOS

IR

Vibrations