Geometry & MOs

Info

ID:	400685
PubChem CID:	135048765
Reduced:	BBrNC17H30 (1)
Stoich.:	ABCD17E30 (1)
Weight, g/mol:	217.20018
ΔH_f, kcal/mol:	-18.72
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754461
Charge, e:	0

Chem-info

IUPAC name:

(2Z,4E)-5-di(propan-2-yl)boranyl-6-methylhepta-2,4-dienenitrile

Drug info:

PubChemData

Smile

[B-](CCCC)(CCCC)(CCCC)C1=NC(=CC=C1)Br

DOS

IR

Vibrations