Geometry & MOs

Info

ID:

388584

PubChem CID:

134989552

Reduced:

FeN8H56C64 (1)

Stoich.:

AB8C56D64 (1)

Weight, g/mol:

1752.163915

ΔHf, kcal/mol:

432.92

Dipole, Da:

6.88

IP(EA), eV:

 -8.34(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

iron(2+);2-isocyanato-2-methylpropane;7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C=CC3=C2C4=NC5=NC(=NC6=C7C(=C([N-]6)N=C8C9=C(C=CC1=C9C=C(C=C1)C(C)(C)C)C(=N8)N=C3[N-]4)C=CC1=C7C=C(C=C1)C(C)(C)C)C1=C5C=CC2=C1C=C(C=C2)C(C)(C)C.[Fe+2]

DOS

IR

Vibrations