Geometry & MOs

Info

ID:	122297
PubChem CID:	50801571
Reduced:	FN2C9H9 (3)
Stoich.:	AB2C9D9 (3)
Weight, g/mol:	478.209279
ΔH_f, kcal/mol:	-42.93
Dipole, Da:	2.73
IP(EA), eV:	-8.74(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(4-methylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2=NN3C(=C4CCCC4=NC3=N2)N5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

DOS

IR

Vibrations