Geometry & MOs

Info

ID:	396252
PubChem CID:	135027873
Reduced:	IrPN2C29H33 (1)
Stoich.:	ABC2D29E33 (1)
Weight, g/mol:	414.251858
ΔH_f, kcal/mol:	221.71
Dipole, Da:	20.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.923155
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (5'S)-7'-benzyl-2'-prop-2-enylspiro[1,3-dioxolane-2,9'-3,7-diazabicyclo[3.3.1]nonane]-3'-carboxylate

Drug info:

PubChemData

Smile

[CH3-].[CH3-].CN1[CH-]N(C2=CC=CC=C21)C.C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=CC=CC=C3.[Ir+3]

DOS

IR

Vibrations