Geometry & MOs

Info

ID:

404473

PubChem CID:

135066436

Reduced:

ZnN8O16C112H176 (1)

Stoich.:

AB8C16D112E176 (1)

Weight, g/mol:

719.354383

ΔHf, kcal/mol:

-470.7

Dipole, Da:

26.4

IP(EA), eV:

 -7.31(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N,19-N,19-N,20-N,20-N-hexadecamethyl-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4,5,9,10,14,15,19,20-octamine

Drug info:

PubChemData

Smile

CC(C)(C)COC1=C(C(=C(C2=C1C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)C(=N7)N=C2[N-]3)C(=C(C(=C6OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)C9=C4C(=C(C(=C9OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C)OCC(C)(C)C.[Zn+2]

DOS

IR

Vibrations