Geometry & MOs

Info

ID:

408085

PubChem CID:

135080840

Reduced:

Br5N5H21C40 (2)

Stoich.:

A5B5C21D40 (2)

Weight, g/mol:

728.194685

ΔHf, kcal/mol:

751.92

Dipole, Da:

7.86

IP(EA), eV:

 -8.96(-2.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);30,30,31,31-tetramethyl-2,15,28,33,46,48-hexaza-45,47-diazanidaundecacyclo[32.10.1.13,14.116,27.129,32.04,13.05,10.017,26.020,25.035,44.038,43]octatetraconta-1(44),2,4(13),5,7,9,11,14(48),15,17(26),18,20,22,24,27,29(46),32,34,36,38,40,42-docosaene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C(C3=NC4=NC(=NC5=NC(=NC6=C(C(=C(N6)N=C7C(=C(C(=N7)N=C2N3)C8=CC=C(C=C8)Br)C9=CC=C(C=C9)Br)C1=CC=C(C=C1)Br)C1=CC=C(C=C1)Br)C(=C5C1=CC=C(C=C1)Br)C1=CC=C(C=C1)Br)C(=C4C1=CC=C(C=C1)Br)C1=CC=C(C=C1)Br)C1=CC=C(C=C1)Br)Br

DOS

IR

Vibrations