Geometry & MOs

Info

ID:

404915

PubChem CID:

135071711

Reduced:

GaIS3N8O9H15C32 (1)

Stoich.:

ABC3D8E9F15G32 (1)

Weight, g/mol:

765.12346

ΔHf, kcal/mol:

62.69

Dipole, Da:

9.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.107180

Charge, e:

 0

Chem-info

IUPAC name:

europium(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;(E)-4-hydroxypent-3-en-2-one

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1S(=O)(=O)O)C3=NC2=NC4=C5C=C(C=CC5=C6N4[Ga]N7C(=N3)C8=C(C7=NC9=NC(=N6)C1=C9C=CC(=C1)S(=O)(=O)O)C=C(C=C8)S(=O)(=O)O)I

DOS

IR

Vibrations