Geometry & MOs

Info

ID:

388600

PubChem CID:

134989594

Reduced:

ZnO8N12H44C48 (1)

Stoich.:

AB8C12D44E48 (1)

Weight, g/mol:

1655.362587

ΔHf, kcal/mol:

417.31

Dipole, Da:

5.21

IP(EA), eV:

 -7.62(-3.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;5-N,5-N,7-N,7-N,15-N,15-N,17-N,17-N,23-N,23-N,25-N,25-N,33-N,33-N,35-N,35-N-hexadecaethyl-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-5,7,15,17,23,25,33,35-octasulfonamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)[N+](=O)[O-])C3=NC4=NC(=NC5=C6C=C(C=C(C6=C([N-]5)N=C7C8=C(C=C(C=C8[N+](=O)[O-])C(C)(C)C)C(=N7)N=C2[N-]3)[N+](=O)[O-])C(C)(C)C)C9=C4C(=CC(=C9)C(C)(C)C)[N+](=O)[O-].[Zn+2]

DOS

IR

Vibrations