Geometry & MOs

Info

ID:

388583

PubChem CID:

134989550

Reduced:

FeN8H40C72 (1)

Stoich.:

AB8C40D72 (1)

Weight, g/mol:

992.397729

ΔHf, kcal/mol:

585.79

Dipole, Da:

0.81

IP(EA), eV:

 -7.97(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

iron(2+);7,20,36,49-tetratert-butyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.033,38.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31,33(38),34,36,40,42(53),43(52),44,46(51),47,49-heptacosaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)C=CC4=C3C5=NC6=NC(=NC7=C8C=CC9=C(C8=C([N-]7)N=C1C2=C(C=CC3=C2C=C(C=C3)C2=CC=CC=C2)C(=N1)N=C4[N-]5)C=C(C=C9)C1=CC=CC=C1)C1=C6C2=C(C=CC(=C2)C2=CC=CC=C2)C=C1.[Fe+2]

DOS

IR

Vibrations