Geometry & MOs

Info

ID:	429727
PubChem CID:	135169778
Reduced:	BrN2C6H9 (1)
Stoich.:	AB2C6D9 (1)
Weight, g/mol:	641.221561
ΔH_f, kcal/mol:	38.08
Dipole, Da:	1.26
IP(EA), eV:	-8.75(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene

Drug info:

PubChemData

Smile

CC1=CC=C(CN1N)Br

DOS

IR

Vibrations