Geometry & MOs

Info

ID:

408299

PubChem CID:

135081063

Reduced:

CuF8H8N8C32 (1)

Stoich.:

AB8C8D8E32 (1)

Weight, g/mol:

1642.549249

ΔHf, kcal/mol:

54.31

Dipole, Da:

3.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.102553

Charge, e:

 0

Chem-info

IUPAC name:

25-ethylsulfonyl-6,7,15,16,24,33,34-heptakis(hexylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

C1=C(C=C(C2=C1C3=NC4=NC(=NC5=C6C(=CC(=CC6=C([N-]5)N=C7C8=C(C=C(C=C8F)F)C(=N7)N=C2[N-]3)F)F)C9=C4C(=CC(=C9)F)F)F)F.[Cu+2]

DOS

IR

Vibrations