Geometry & MOs

Info

ID:	67117
PubChem CID:	46505905
Reduced:	OBr2S2C21H22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	448.117227
ΔH_f, kcal/mol:	21.25
Dipole, Da:	2.5
IP(EA), eV:	-9.34(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2,6-bis[(2-chloro-6-fluorophenyl)methylidene]-4-(2-methylbutan-2-yl)cyclohexan-1-one

Drug info:

PubChemData

Smile

CCC(C1C/C(=C\C2=CC(=CS2)Br)/C(=O)/C(=C/C3=CC(=CS3)Br)/C1)(C)C

DOS

IR

Vibrations