Geometry & MOs

Info

ID:

388484

PubChem CID:

134989286

Reduced:

FeN8H32C52 (1)

Stoich.:

AB8C32D52 (1)

Weight, g/mol:

770.290643

ΔHf, kcal/mol:

416.11

Dipole, Da:

6.48

IP(EA), eV:

 -7.68(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7,20,36,49-tetramethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[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(54),41,43(52),44,46(51),47,49-heptacosaene

Drug info:

PubChemData

Smile

CC1=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(=N8)N=C3[N-]4)C=CC1=C7C=C(C=C1)C)C1=C5C=CC2=C1C=C(C=C2)C.[Fe+2]

DOS

IR

Vibrations