Geometry & MOs

Info

ID:

388483

PubChem CID:

134989283

Reduced:

CuN8H24C48 (1)

Stoich.:

AB8C24D48 (1)

Weight, g/mol:

824.209929

ΔHf, kcal/mol:

504.68

Dipole, Da:

6.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.169721

Charge, e:

 0

Chem-info

IUPAC name:

iron(2+);7,20,36,49-tetramethyl-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=C2C(=C1)C=CC3=C2C4=NC5=NC(=NC6=C7C(=C([N-]6)N=C8C9=C(C=CC1=CC=CC=C19)C(=N8)N=C3[N-]4)C=CC1=CC=CC=C17)C1=C5C=CC2=CC=CC=C21.[Cu+2]

DOS

IR

Vibrations