Geometry & MOs

Info

ID:	400736
PubChem CID:	135048913
Reduced:	BOSiC17H29 (1)
Stoich.:	ABCD17E29 (1)
Weight, g/mol:	588.380847
ΔH_f, kcal/mol:	-119.89
Dipole, Da:	3.17
IP(EA), eV:	-8.62(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(Z)-2-[bis[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]boranyloxy]-2-phenylsulfanylethenyl] benzoate

Drug info:

PubChemData

Smile

[B-]1(C(=C([Si]([OH+]1)(C)CC)C2=CC=CC=C2)CC)(CC)CC

DOS

IR

Vibrations