Geometry & MOs

Info

ID:

404474

PubChem CID:

135066438

Reduced:

CuN16C32H48 (1)

Stoich.:

AB16C32D48 (1)

Weight, g/mol:

1937.858084

ΔHf, kcal/mol:

414.86

Dipole, Da:

7.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.225620

Charge, e:

 0

Chem-info

IUPAC name:

zinc;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-hexadecabenzyl-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

CN(C)C1=C(C2=NC3=NC(=NC4=C(C(=C([N-]4)N=C5C(=C(C(=N5)N=C1[N-]2)N(C)C)N(C)C)N(C)C)N(C)C)C(=C3N(C)C)N(C)C)N(C)C.[Cu+2]

DOS

IR

Vibrations