Geometry & MOs

Info

ID:	88867
PubChem CID:	49957339
Reduced:	OSN6H16C18 (1)
Stoich.:	ABC6D16E18 (1)
Weight, g/mol:	320.084416
ΔH_f, kcal/mol:	149.39
Dipole, Da:	3.03
IP(EA), eV:	-8.85(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-benzylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8,12,14-hexaene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCCSC2=NN=C3N2NC4=NC5=CC=CC=C5N43

DOS

IR

Vibrations