Geometry & MOs

Info

ID:

408079

PubChem CID:

135080834

Reduced:

ZnCl4N8O12H16F36C52 (1)

Stoich.:

AB4C8D12E16F36G52 (1)

Weight, g/mol:

715.267425

ΔHf, kcal/mol:

-2037.42

Dipole, Da:

4.31

IP(EA), eV:

 -9.66(-2.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7,16,25-tritert-butyl-1-hydroxy-5,14,23-trinitro-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaene

Drug info:

PubChemData

Smile

C1=C2C(=CC(=C1OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)Cl)C3=NC4=NC(=NC5=C6C=C(C(=CC6=C([N-]5)N=C7C8=CC(=C(C=C8C(=N7)N=C2[N-]3)Cl)OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)Cl)OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)C9=CC(=C(C=C94)OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)Cl.[Zn+2]

DOS

IR

Vibrations