Geometry & MOs

Info

ID:

408305

PubChem CID:

135081069

Reduced:

NiN12C36H44 (1)

Stoich.:

AB12C36D44 (1)

Weight, g/mol:

588.200833

ΔHf, kcal/mol:

356.86

Dipole, Da:

0.7

IP(EA), eV:

 -7.6(-3.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);4,4,5,5,18,18,19,19-octamethyl-2,7,10,16,21,24,30,32-octaza-29,31-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(28),2,6(32),7,9(14),10,12,15,17(30),20,22,24,26-tridecaene

Drug info:

PubChemData

Smile

CCC1=C(N=C2C(=N1)C3=NC4=C5C(=C([N-]4)N=C6C(C(C(=N6)N=C7C(C(C(=NC2=N3)[N-]7)(C)C)(C)C)(C)C)(C)C)N=C(C(=N5)CC)CC)CC.[Ni+2]

DOS

IR

Vibrations