Geometry & MOs

Info

ID:

404476

PubChem CID:

135066440

Reduced:

N8H57C64 (2)

Stoich.:

A8B57C64 (2)

Weight, g/mol:

1352.168505

ΔHf, kcal/mol:

659.32

Dipole, Da:

3.65

IP(EA), eV:

 -7.11(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;4,5,9,10,14,15,19,20-octakis(benzylsulfanyl)-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

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=C(C4=NC5=NC(=NC6=C(C(=C(N6)N=C7C(=C(C(=N7)N=C3N4)N(CC8=CC=CC=C8)CC9=CC=CC=C9)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)C(=C5N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1

DOS

IR

Vibrations