Geometry & MOs

Info

ID:	400615
PubChem CID:	135048512
Reduced:	BBrO3C35H40 (1)
Stoich.:	ABC3D35E40 (1)
Weight, g/mol:	220.236231
ΔH_f, kcal/mol:	-1.78
Dipole, Da:	3.82
IP(EA), eV:	-6.82(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(3,4-dimethylpentan-2-yl)-9-borabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@@H]([C@H](COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(=C)C)Br

DOS

IR

Vibrations