Geometry & MOs

Info

ID:	412143
PubChem CID:	135085017
Reduced:	BrNiN5C29H35 (1)
Stoich.:	ABC5D29E35 (1)
Weight, g/mol:	455.304896
ΔH_f, kcal/mol:	126.13
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.940606
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-3-[[6-[(3-butyl-2H-benzimidazol-1-yl)methyl]pyridin-2-yl]methyl]-2H-benzimidazole

Drug info:

PubChemData

Smile

CCCCN1[CH-]N(C2=CC=CC=C21)CC3=NC(=CC=C3)CN4[CH-]N(C5=CC=CC=C54)CCCC.[Ni]Br

DOS

IR

Vibrations