Geometry & MOs

Info

ID:	406188
PubChem CID:	135076850
Reduced:	NOH21C23 (1)
Stoich.:	ABC21D23 (1)
Weight, g/mol:	415.079568
ΔH_f, kcal/mol:	65.93
Dipole, Da:	3.46
IP(EA), eV:	-8.76(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethynyl]benzonitrile

Drug info:

PubChemData

Smile

CC(=NCC1=CC=CC=C1)C2=CC(=CC=C2)OC=CC3=CC=CC=C3

DOS

IR

Vibrations