Geometry & MOs

Info

ID:

408148

PubChem CID:

135080908

Reduced:

ZnN16H56C88 (1)

Stoich.:

AB16C56D88 (1)

Weight, g/mol:

361.88381

ΔHf, kcal/mol:

964.45

Dipole, Da:

16.45

IP(EA), eV:

 -7.35(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=NC2=CC3=C(C(=C2)N=CC4=CC=CC=C4)C5=NC6=NC(=NC7=C8C=C(C=C(C8=C([N-]7)N=C9C1=C(C(=CC(=C1)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C(=N9)N=C3[N-]5)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C1=C6C=C(C=C1N=CC1=CC=CC=C1)N=CC1=CC=CC=C1.[Zn+2]

DOS

IR

Vibrations