Geometry & MOs

Info

ID:	400839
PubChem CID:	135049213
Reduced:	B2Cl2N6C27H33 (1)
Stoich.:	A2B2C6D27E33 (1)
Weight, g/mol:	411.90312
ΔH_f, kcal/mol:	-46.87
Dipole, Da:	12.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837259
Charge, e:	0

Chem-info

IUPAC name:

tris[(E)-2-bromobut-1-enyl]borane

Drug info:

PubChemData

Smile

[B-]([C@@H](C)CC1=CC=CC=C1)(N2C=C[N+](=C2)[B-]([C@H](C)CC3=CC=CC=C3)([N+]4=CNC=C4)Cl)([N+]5=CNC=C5)Cl

DOS

IR

Vibrations