Geometry & MOs

Info

ID:

408262

PubChem CID:

135081025

Reduced:

MgN8S8H88C136 (1)

Stoich.:

AB8C8D88E136 (1)

Weight, g/mol:

2091.508769

ΔHf, kcal/mol:

877.15

Dipole, Da:

29.35

IP(EA), eV:

 -7.38(-2.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,5,9,10,14,15,19,20-octakis(anthracen-9-ylmethylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[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=C2C(=C1)C=C3C=CC=CC3=C2CSC4=C(C5=NC6=NC(=NC7=C(C(=C([N-]7)N=C8C(=C(C(=N8)N=C4[N-]5)SCC9=C1C=CC=CC1=CC1=CC=CC=C19)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)C(=C6SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21.[Mg+2]

DOS

IR

Vibrations