Geometry & MOs

Info

ID:

388598

PubChem CID:

134989587

Reduced:

MnNa4S4N8H12O12C32 (1)

Stoich.:

AB4C4D8E12F12G32 (1)

Weight, g/mol:

854.770985

ΔHf, kcal/mol:

-312.28

Dipole, Da:

28.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.948642

Charge, e:

 0

Chem-info

IUPAC name:

5,6,14,15,23,24,32,33-octachloro-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;oxovanadium(2+)

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1S(=O)(=O)[O-])C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)S(=O)(=O)[O-])C9=C4C=CC(=C9)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Mn+2]

DOS

IR

Vibrations