Geometry & MOs

Info

ID:

388432

PubChem CID:

134989150

Reduced:

CuN16H24C56 (1)

Stoich.:

AB16C24D56 (1)

Weight, g/mol:

979.170179

ΔHf, kcal/mol:

648.7

Dipole, Da:

11.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.810073

Charge, e:

 0

Chem-info

IUPAC name:

cobalt(2+);2,5,16,19,22,33,36,39,50,53,56,67,69,71-tetradecaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35(71),36,38,40,42,44,46,48,50,52,54(69),55,57,59,61,63,65,67-pentatriacontaene

Drug info:

PubChemData

Smile

C1=CC=C2C=C3C(=CC2=C1)N=C4C(=N3)C5=NC6=NC(=NC7=C8C(=C([N-]7)N=C9C1=NC2=CC3=CC=CC=C3C=C2N=C1C(=N9)N=C4[N-]5)N=C1C=C2C=CC=CC2=CC1=N8)C1=NC2=CC3=CC=CC=C3C=C2N=C16.[Cu+2]

DOS

IR

Vibrations