Geometry & MOs

Info

ID:	311713
PubChem CID:	126597000
Reduced:	NO2H39C40 (1)
Stoich.:	AB2C39D40 (1)
Weight, g/mol:	642.187818
ΔH_f, kcal/mol:	40.57
Dipole, Da:	1.81
IP(EA), eV:	-8.11(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[3-cyano-2-(12-phenyl-1,2-dihydro-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]carbazole-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1CCC2=C(C1)C3=C(O2)C=CC(=C3)C4=CC=CC=C4N5C6=CC=CC=C6C7C5(C=CC8C7OC9(C8C=CC=C9)C)C

DOS

IR

Vibrations