Geometry & MOs

Info

ID:	427214
PubChem CID:	135156204
Reduced:	ClN4H12C13 (2)
Stoich.:	AB4C12D13 (2)
Weight, g/mol:	528.1596
ΔH_f, kcal/mol:	156.73
Dipole, Da:	3.74
IP(EA), eV:	-8.32(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine

Drug info:

PubChemData

Smile

CN1C=CC(=N1)N2C3=C(C(=NC=N3)N4CCN(CC4)CC5=CC=CC=C5Cl)N=C2C6=CC=CC=C6Cl

DOS

IR

Vibrations