Geometry & MOs

Info

ID:

407900

PubChem CID:

135080655

Reduced:

CoN24C120H160 (1)

Stoich.:

AB24C120D160 (1)

Weight, g/mol:

1940.344786

ΔHf, kcal/mol:

772.79

Dipole, Da:

133.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.114380

Charge, e:

 0

Chem-info

IUPAC name:

6,7,15,16,24,25,33,34-octakis(3-octylpyrazol-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

CCCCCCCCC1=NN(C=C1)C2=CC3=C4[N-]C(=C3C=C2N5C=CC(=N5)CCCCCCCC)N=C6C7=CC(=C(C=C7C(=N6)N=C8C9=CC(=C(C=C9C(=NC1=NC(=N4)C2=CC(=C(C=C21)N1C=CC(=N1)CCCCCCCC)N1C=CC(=N1)CCCCCCCC)[N-]8)N1C=CC(=N1)CCCCCCCC)N1C=CC(=N1)CCCCCCCC)N1C=CC(=N1)CCCCCCCC)N1C=CC(=N1)CCCCCCCC.[Co+2]

DOS

IR

Vibrations