Geometry & MOs

Info

ID:

408147

PubChem CID:

135080907

Reduced:

CuN16H56C88 (1)

Stoich.:

AB16C56D88 (1)

Weight, g/mol:

1400.416528

ΔHf, kcal/mol:

1156.09

Dipole, Da:

7.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 13.254328

Charge, e:

 0

Chem-info

IUPAC name:

zinc;N-[8,15,17,24,26,33,35-heptakis(benzylideneamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]-1-phenylmethanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=NC2=CC3=C(C(=C2)N=CC4=CC=CC=C4)C5=NC6=NC(=NC7=C8C=C(C=C(C8=C([N-]7)N=C9C1=C(C(=CC(=C1)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C(=N9)N=C3[N-]5)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C1=C6C=C(C=C1N=CC1=CC=CC=C1)N=CC1=CC=CC=C1.[Cu+2]

DOS

IR

Vibrations