Geometry & MOs

Info

ID:	400723
PubChem CID:	135048892
Reduced:	BNOC15H15 (1)
Stoich.:	ABCD15E15 (1)
Weight, g/mol:	272.231146
ΔH_f, kcal/mol:	-20.71
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796952
Charge, e:	0

Chem-info

IUPAC name:

9-[(Z)-7,7-dimethyloct-2-en-5-yn-2-yl]oxy-9-borabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

[B-]12(C3=CC=CC=C3CC4=CC=CC=C41)NCCO2

DOS

IR

Vibrations