Geometry & MOs

Info

ID:	121491
PubChem CID:	50770559
Reduced:	OSN2C13H13 (2)
Stoich.:	ABC2D13E13 (2)
Weight, g/mol:	446.123504
ΔH_f, kcal/mol:	30.01
Dipole, Da:	3.99
IP(EA), eV:	-8.75(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(2,5-dimethylphenyl)methylsulfanyl]-8-(2-phenylethyl)-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

CCCOC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=C(C=CC(=C5)C)C

DOS

IR

Vibrations