Geometry & MOs

Info

ID:	424051
PubChem CID:	135121147
Reduced:	ClO3F5N5H11C19 (1)
Stoich.:	AB3C5D5E11F19 (1)
Weight, g/mol:	479.097202
ΔH_f, kcal/mol:	-230.27
Dipole, Da:	3.53
IP(EA), eV:	-10.06(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[(2-tert-butyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile

Drug info:

PubChemData

Smile

CC(C1C=C(C(=O)N=N1)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F)(F)F

DOS

IR

Vibrations