Geometry & MOs

Info

ID:	44505
PubChem CID:	10503825
Reduced:	ON2C31H36 (1)
Stoich.:	AB2C31D36 (1)
Weight, g/mol:	451.891005
ΔH_f, kcal/mol:	48.13
Dipole, Da:	3.48
IP(EA), eV:	-9.03(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[5,9-bis(sulfanylidene)-3,4,10,11-tetrathia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-7-yl]ethyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CN1[C@H]([C@@H](N=C1[C@](CCCCO)(CCC=C)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations