Geometry & MOs

Info

ID:	49703
PubChem CID:	11533597
Reduced:	F3O3N6H23C25 (1)
Stoich.:	A3B3C6D23E25 (1)
Weight, g/mol:	512.365431
ΔH_f, kcal/mol:	-167.93
Dipole, Da:	3.1
IP(EA), eV:	-9.1(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,6R)-6-benzoyl-2,3,4,5-tetrabutylcyclohexa-2,4-dien-1-yl]-phenylmethanone

Drug info:

PubChemData

Smile

C[C@@H](C1=C(N=C(O1)C2=C3C=CC(=NC3=C(C=C2)OC)C(F)(F)F)C(=O)NC4CCCC5=NC=CN=C45)N

DOS

IR

Vibrations