Geometry & MOs

Info

ID:	408086
PubChem CID:	135080841
Reduced:	NiN8H30C44 (1)
Stoich.:	AB8C30D44 (1)
Weight, g/mol:	411.76302
ΔH_f, kcal/mol:	439.36
Dipole, Da:	6.02
IP(EA), eV:	-7.64(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-bromo-4-[(1Z)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylbenzene

Drug info:

PubChemData

Smile

CC1(C2=NC3=C4C=CC5=CC=CC=C5C4=C([N-]3)N=C6C7=C(C=CC8=CC=CC=C87)C(=N6)N=C9C3=C(C4=CC=CC=C4C=C3)C(=NC(=N2)C1(C)C)[N-]9)C.[Ni+2]

DOS

IR

Vibrations