Geometry & MOs

Info

ID:	385291
PubChem CID:	134978708
Reduced:	BN3C5H5 (1)
Stoich.:	AB3C5D5 (1)
Weight, g/mol:	350.07028
ΔH_f, kcal/mol:	81.88
Dipole, Da:	1.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759399
Charge, e:	0

Chem-info

IUPAC name:

9-[(E)-2-iodo-2-phenylethenyl]-9-borabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

[B-](C#N)N1C=CN=C1C

DOS

IR

Vibrations