Geometry & MOs

Info

ID:

388494

PubChem CID:

134989328

Reduced:

ZnP4N8O12H20C32 (1)

Stoich.:

AB4C8D12E20F32 (1)

Weight, g/mol:

834.030766

ΔHf, kcal/mol:

-322.15

Dipole, Da:

7.1

IP(EA), eV:

 -9.09(-2.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15,25,34-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)phosphonic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1P(=O)(O)O)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)P(=O)(O)O)C(=N7)N=C2[N-]3)P(=O)(O)O)C9=C4C=CC(=C9)P(=O)(O)O.[Zn+2]

DOS

IR

Vibrations