Geometry & MOs

Info

ID:	407267
PubChem CID:	135079703
Reduced:	BrON2C17H17 (1)
Stoich.:	ABC2D17E17 (1)
Weight, g/mol:	400.045171
ΔH_f, kcal/mol:	50.49
Dipole, Da:	4.71
IP(EA), eV:	-8.2(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[methyl-[2-[4-(trifluoromethyl)phenyl]ethynyl]phosphoryl]ethynyl]-4-(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

C/C(=N\NC1=CC=CC=C1)/C=C/C2=CC(=C(C=C2)OC)Br

DOS

IR

Vibrations