Geometry & MOs

Info

ID:	408231
PubChem CID:	135080993
Reduced:	ON8C50H54 (1)
Stoich.:	AB8C50D54 (1)
Weight, g/mol:	380.87595
ΔH_f, kcal/mol:	252.39
Dipole, Da:	8.57
IP(EA), eV:	-7.45(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanylpentane

Drug info:

PubChemData

Smile

CCCCCC(C1=CC2=C(C=C1)C3=NC2=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)C(C)(C)C)C(=N3)N7)C(C)(C)C)C9=C4C=CC(=C9)C(C)(C)C)O

DOS

IR

Vibrations