Geometry & MOs

Info

ID:	121483
PubChem CID:	50770551
Reduced:	ClO2S2N4H17C22 (1)
Stoich.:	AB2C2D4E17F22 (1)
Weight, g/mol:	464.053231
ΔH_f, kcal/mol:	53.06
Dipole, Da:	3.32
IP(EA), eV:	-8.86(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-chlorophenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=CC(=CC=C5)Cl

DOS

IR

Vibrations