Geometry & MOs

Info

ID:

388582

PubChem CID:

134989549

Reduced:

O4N8H25F35C53 (1)

Stoich.:

A4B8C25D35E53 (1)

Weight, g/mol:

1072.272529

ΔHf, kcal/mol:

-1557.28

Dipole, Da:

4.68

IP(EA), eV:

 -8.07(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

iron(2+);7,23,33,49-tetraphenyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.020,25.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18,20(25),21,23,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene

Drug info:

PubChemData

Smile

CC(C(COC1=CC=CC2=C3NC(=C21)N=C4C5=C(C(=CC=C5)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=NC6=NC(=NC7=NC(=N3)C8=C7C=CC=C8OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C9=C6C=CC=C9OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)N4)(F)F)(C(C(F)(F)F)(F)F)F

DOS

IR

Vibrations