Geometry & MOs

Info

ID:	437923
PubChem CID:	135227318
Reduced:	OF4N4H22C28 (1)
Stoich.:	AB4C4D22E28 (1)
Weight, g/mol:	416.126024
ΔH_f, kcal/mol:	-112.43
Dipole, Da:	6.11
IP(EA), eV:	-9.28(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol

Drug info:

PubChemData

Smile

CC(C)C1=NC2=CN=C(N=C2N1C3=C(C=C(C=C3)OCC4=CC=CC=C4)F)C5=CC(=CC=C5)C(F)(F)F

DOS

IR

Vibrations