Geometry & MOs

Info

ID:

407897

PubChem CID:

135080652

Reduced:

N4O4C68H81 (2)

Stoich.:

A4B4C68D81 (2)

Weight, g/mol:

728.194685

ΔHf, kcal/mol:

88.2

Dipole, Da:

17.85

IP(EA), eV:

 -7.23(-2.72)

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[32.10.1.13,14.116,27.129,32.04,13.05,10.017,26.020,25.035,44.036,41]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

CCCCCCCCOC1=C(C2=CC=CC3=C2C4=C(C=CC=C41)C5=C3C6=NC7=NC(=NC8=C9C1=C2C(=CC=C1)C(=C(C1=CC=CC(=C12)C9=C(N8)N=C1C2=C(C3=C4C(=CC=C3)C(=C(C3=CC=CC2=C34)OCCCCCCCC)OCCCCCCCC)C(=N1)N=C5N6)OCCCCCCCC)OCCCCCCCC)C1=C7C2=C3C(=CC=C2)C(=C(C2=CC=CC1=C23)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC

DOS

IR

Vibrations