Geometry & MOs

Info

ID:

408155

PubChem CID:

135080915

Reduced:

ZnN8C96H104 (1)

Stoich.:

AB8C96D104 (1)

Weight, g/mol:

743.918104

ΔHf, kcal/mol:

448.27

Dipole, Da:

5.25

IP(EA), eV:

 -6.65(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;4,5,9,10,14,15,19,20-octakis(methylsulfanyl)-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C3=NC4=NC(=NC5=C(C(=C([N-]5)N=C6C(=C(C(=N6)N=C2[N-]3)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C(=C4C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations