Geometry & MOs

Info

ID:

404193

PubChem CID:

135065378

Reduced:

ZnP4N8O12C56H68 (1)

Stoich.:

AB4C8D12E56F68 (1)

Weight, g/mol:

1170.406368

ΔHf, kcal/mol:

-315.75

Dipole, Da:

16.09

IP(EA), eV:

 -5.8(-2.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,15,24,33-tetrakis(diethoxyphosphorylmethyl)-7,16,25,34-tetramethyl-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCOP(=O)(CC1=CC2=C(C=C1C)C3=NC4=NC(=NC5=C6C=C(C(=CC6=C([N-]5)N=C7C8=C(C=C(C(=C8)CP(=O)(OCC)OCC)C)C(=N7)N=C2[N-]3)C)CP(=O)(OCC)OCC)C9=C4C=C(C(=C9)C)CP(=O)(OCC)OCC)OCC.[Zn+2]

DOS

IR

Vibrations