Geometry & MOs

Info

ID:	429715
PubChem CID:	135169766
Reduced:	BrNOSH8C10 (1)
Stoich.:	ABCDE8F10 (1)
Weight, g/mol:	640.226312
ΔH_f, kcal/mol:	25.12
Dipole, Da:	3.84
IP(EA), eV:	-9.0(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene

Drug info:

PubChemData

Smile

COC(=C)C1=CC2=C(C=NC=C2S1)Br

DOS

IR

Vibrations