Geometry & MOs

Info

ID:	67036
PubChem CID:	46505740
Reduced:	Br2O3H20C22 (1)
Stoich.:	A2B3C20D22 (1)
Weight, g/mol:	467.9359
ΔH_f, kcal/mol:	-43.65
Dipole, Da:	3.47
IP(EA), eV:	-9.01(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2,6-bis[(3-bromo-4-fluorophenyl)methylidene]cyclohexan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)/C=C\2/C(=O)/C(=C/C3=C(C=CC(=C3)Br)OC)/CCC2

DOS

IR

Vibrations