Geometry & MOs

Info

ID:

388482

PubChem CID:

134989282

Reduced:

CuN8H24C48 (1)

Stoich.:

AB8C24D48 (1)

Weight, g/mol:

775.14199

ΔHf, kcal/mol:

351.3

Dipole, Da:

0.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.381923

Charge, e:

 0

Chem-info

IUPAC name:

copper;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-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=NC5=NC(=NC6=C7C=CC8=CC=CC=C8C7=C([N-]6)N=C9C1=C(C=CC2=CC=CC=C21)C(=N9)N=C3[N-]4)C1=C5C=CC2=CC=CC=C21.[Cu+2]

DOS

IR

Vibrations