Geometry & MOs

Info

ID:	133304
PubChem CID:	51505958
Reduced:	FO2N4H19C26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	434.09938
ΔH_f, kcal/mol:	20.33
Dipole, Da:	2.47
IP(EA), eV:	-8.57(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7aR,11aR,12R)-12-(4-bromophenyl)-9,9-dimethyl-7,7a,8,10,11a,12-hexahydrobenzo[b][4,7]phenanthrolin-11-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C[C@@H]3N2[C@@H]([C@@H]([C@@]3(C#N)C(=O)N)C4=CC=NC=C4)C(=O)C5=CC=C(C=C5)F

DOS

IR

Vibrations