Geometry & MOs

Info

ID:	400385
PubChem CID:	135047753
Reduced:	FeO4H16C17 (1)
Stoich.:	AB4C16D17 (1)
Weight, g/mol:	200.120115
ΔH_f, kcal/mol:	46.24
Dipole, Da:	3.8
IP(EA), eV:	-6.96(0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene

Drug info:

PubChemData

Smile

CC1=CC[C@@H](C=C1OC)C2=CC=CC=C2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

DOS

IR

Vibrations