Geometry & MOs

Info

ID:	163221
PubChem CID:	57654916
Reduced:	BrO2N3H39C43 (1)
Stoich.:	AB2C3D39E43 (1)
Weight, g/mol:	251.131014
ΔH_f, kcal/mol:	132.87
Dipole, Da:	9.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.860515
Charge, e:	0

Chem-info

IUPAC name:

2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)acetaldehyde

Drug info:

PubChemData

Smile

CN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C/C=C/C4=[N+](C5=CC(=C(C=C5C46CCCCC6)[N+](=O)[O-])Br)C)(CC7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations