Geometry & MOs

Info

ID:

404144

PubChem CID:

135065224

Reduced:

N8H29C44 (2)

Stoich.:

A8B29C44 (2)

Weight, g/mol:

1394.422728

ΔHf, kcal/mol:

818.86

Dipole, Da:

14.39

IP(EA), eV:

 -8.97(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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;nickel(2+)

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(N7)N=C9C1=C(C(=CC(=C1)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C(=N9)N=C3N5)N=CC1=CC=CC=C1)N=CC1=CC=CC=C1)C1=C6C=C(C=C1N=CC1=CC=CC=C1)N=CC1=CC=CC=C1

DOS

IR

Vibrations