Geometry & MOs

Info

ID:

408145

PubChem CID:

135080905

Reduced:

CoN8S8H16O24C32 (1)

Stoich.:

AB8C8D16E24F32 (1)

Weight, g/mol:

1153.819963

ΔHf, kcal/mol:

-431.55

Dipole, Da:

8.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.521228

Charge, e:

 0

Chem-info

IUPAC name:

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-5,7,14,16,23,25,32,34-octasulfonic acid

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=C8S(=O)(=O)O)S(=O)(=O)O)C(=N7)N=C2[N-]3)S(=O)(=O)O)S(=O)(=O)O)C9=C4C(=CC(=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Co+2]

DOS

IR

Vibrations