Geometry & MOs

Info

ID:

404477

PubChem CID:

135066441

Reduced:

ZnN8S8H56C72 (1)

Stoich.:

AB8C8D56E72 (1)

Weight, g/mol:

2032.120786

ΔHf, kcal/mol:

577.87

Dipole, Da:

7.48

IP(EA), eV:

 -8.04(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

magnesium;4,5,9,10,14,15,19,20-octakis[3,5-bis(trifluoromethyl)phenyl]-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)CSC2=C(C3=NC4=NC(=NC5=C(C(=C([N-]5)N=C6C(=C(C(=N6)N=C2[N-]3)SCC7=CC=CC=C7)SCC8=CC=CC=C8)SCC9=CC=CC=C9)SCC1=CC=CC=C1)C(=C4SCC1=CC=CC=C1)SCC1=CC=CC=C1)SCC1=CC=CC=C1.[Zn+2]

DOS

IR

Vibrations