Geometry & MOs

Info

ID:

408047

PubChem CID:

135080802

Reduced:

CoH4N8F28C40 (1)

Stoich.:

AB4C8D28E40 (1)

Weight, g/mol:

715.357979

ΔHf, kcal/mol:

-965.17

Dipole, Da:

11.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.956581

Charge, e:

 0

Chem-info

IUPAC name:

cobalt(2+);4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N,19-N,19-N,20-N,20-N-hexadecamethyl-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4,5,9,10,14,15,19,20-octamine

Drug info:

PubChemData

Smile

C1=C2C(=C(C(=C1C(F)(F)F)C(F)(F)F)F)C3=NC4=NC(=NC5=C6C=C(C(=C(C6=C([N-]5)N=C7C8=CC(=C(C(=C8C(=N7)N=C2[N-]3)F)C(F)(F)F)C(F)(F)F)F)C(F)(F)F)C(F)(F)F)C9=C(C(=C(C=C94)C(F)(F)F)C(F)(F)F)F.[Co+2]

DOS

IR

Vibrations