Geometry & MOs

Info

ID:	40487
PubChem CID:	8144221
Reduced:	OSN5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	346.059841
ΔH_f, kcal/mol:	82.59
Dipole, Da:	6.95
IP(EA), eV:	-8.37(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-2-isoquinolin-3-ylsulfanylethenyl]sulfanylisoquinoline

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations