Geometry & MOs

Info

ID:	398994
PubChem CID:	135036813
Reduced:	KNSH4C5 (1)
Stoich.:	ABCD4E5 (1)
Weight, g/mol:	554.391252
ΔH_f, kcal/mol:	1.27
Dipole, Da:	10.33
IP(EA), eV:	-7.04(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(26R,27R,28S,30S,38S,39R)-octadecacyclo[10.8.8.821,28.523,26.126,27.04,22.05,24.08,25.09,27.013,31.016,32.017,34.020,35.028,30.030,39.033,40.036,41.038,42]dotetracontane

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)[S-].[K+]

DOS

IR

Vibrations