Geometry & MOs

Info

ID:	50709
PubChem CID:	12013288
Reduced:	ClNH10C17 (1)
Stoich.:	ABC10D17 (1)
Weight, g/mol:	426.069054
ΔH_f, kcal/mol:	200.8
Dipole, Da:	2.89
IP(EA), eV:	-9.19(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-6-(2-chlorocyclohepta[b]pyrrol-8-yl)-5-phenyl-4-azatricyclo[5.4.1.04,12]dodeca-1(12),2,6,8,10-pentaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C#CC2=CC=CC=C3C2=NC(=C3)Cl

DOS

IR

Vibrations