Geometry & MOs

Info

ID:	408991
PubChem CID:	135081764
Reduced:	HN2C3F6 (1)
Stoich.:	AB2C3D6 (1)
Weight, g/mol:	441.384489
ΔH_f, kcal/mol:	-260.41
Dipole, Da:	1.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759106
Charge, e:	1

Chem-info

IUPAC name:

(5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-diazonium

Drug info:

PubChemData

Smile

C(C(F)(F)F)(C(F)(F)F)[N+]#N

DOS

IR

Vibrations