Geometry & MOs

Info

ID:

404154

PubChem CID:

135065235

Reduced:

N4S4O12H33C44 (2)

Stoich.:

A4B4C12D33E44 (2)

Weight, g/mol:

1922.243131

ΔHf, kcal/mol:

-251.75

Dipole, Da:

16.03

IP(EA), eV:

 -7.09(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[7,15,16,24,25,33,34-heptakis[(4-methylphenyl)sulfonylamino]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]-4-methylbenzenesulfonamide;nickel(2+)

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=C(C=C2)OS(=O)(=O)C4=CC=C(C=C4)C)C5=NC6=NC(=NC7=C8C(=CC=C(C8=C(N7)N=C9C1=C(C=CC(=C1C(=N9)N=C3N5)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C)C1=C(C=CC(=C16)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C

DOS

IR

Vibrations