Geometry & MOs

Info

ID:	320780
PubChem CID:	126663335
Reduced:	BrN4C12H13 (1)
Stoich.:	AB4C12D13 (1)
Weight, g/mol:	624.04582
ΔH_f, kcal/mol:	90.06
Dipole, Da:	2.68
IP(EA), eV:	-8.89(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-[(5,6-diiodo-7-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)amino]ethyl]-N-propylcarbamate

Drug info:

PubChemData

Smile

CC1=NN(C=C1Br)C2=C(C(=NC=C2)NC)C=C

DOS

IR

Vibrations