Geometry & MOs

Info

ID:	166847
PubChem CID:	74743416
Reduced:	OSN6H23C25 (1)
Stoich.:	ABC6D23E25 (1)
Weight, g/mol:	483.12833
ΔH_f, kcal/mol:	180.33
Dipole, Da:	8.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834120
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]ethyl-diethylazanium

Drug info:

PubChemData

Smile

C1C(NNC1C2=NN=C(N2N=CC3=CC(=CC=C3)OCC4=CC=CC=C4)[S-])C5=CC=CC=C5

DOS

IR

Vibrations