Geometry & MOs

Info

ID:	407240
PubChem CID:	135079632
Reduced:	NC6H6 (4)
Stoich.:	AB6C6 (4)
Weight, g/mol:	438.219495
ΔH_f, kcal/mol:	144.15
Dipole, Da:	3.34
IP(EA), eV:	-8.49(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-phenyl-2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-yn-2-yl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

C1C2CC3(CC1CC(C2)(C3)C(=[N+]=[N-])C4=CC=CC=C4)C(=[N+]=[N-])C5=CC=CC=C5

DOS

IR

Vibrations