Geometry & MOs

Info

ID:	401435
PubChem CID:	135051270
Reduced:	IO4C16H21 (1)
Stoich.:	AB4C16D21 (1)
Weight, g/mol:	290.025764
ΔH_f, kcal/mol:	-129.22
Dipole, Da:	2.98
IP(EA), eV:	-8.6(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-5,6lambda4,7-trithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene

Drug info:

PubChemData

Smile

CC(=O)OC(CCCC=C)C1=CC(=C(C=C1I)OC)OC

DOS

IR

Vibrations