Geometry & MOs

Info

ID:	400705
PubChem CID:	135048820
Reduced:	BClO3C35H42 (1)
Stoich.:	ABC3D35E42 (1)
Weight, g/mol:	378.22005
ΔH_f, kcal/mol:	-169.92
Dipole, Da:	4.55
IP(EA), eV:	-9.19(0.09)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

dimethyl-[(4S,5R)-2-methyl-4,5-diphenyl-1,3,2-oxazaborolidin-3-yl]-(2-phenylethynyl)boranuide

Drug info:

PubChemData

Smile

B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)[C@@H](COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)Cl

DOS

IR

Vibrations