Geometry & MOs

Info

ID:

388599

PubChem CID:

134989590

Reduced:

OVCl8H8N8C32 (1)

Stoich.:

ABC8D8E8F32 (1)

Weight, g/mol:

980.269648

ΔHf, kcal/mol:

310.39

Dipole, Da:

3.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.468849

Charge, e:

 0

Chem-info

IUPAC name:

zinc;7,15,25,33-tetratert-butyl-5,17,23,35-tetranitro-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

C1=CC(=C(C2=C1C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C=CC(=C8Cl)Cl)C(=N7)N=C2[N-]3)C=CC(=C6Cl)Cl)C9=C4C(=C(C=C9)Cl)Cl)Cl)Cl.O=[V+2]

DOS

IR

Vibrations