Geometry & MOs

Info

ID:

404155

PubChem CID:

135065236

Reduced:

NiS8N16O16H72C88 (1)

Stoich.:

AB8C16D16E72F88 (1)

Weight, g/mol:

1866.32344

ΔHf, kcal/mol:

299.55

Dipole, Da:

8.62

IP(EA), eV:

 -7.42(-3.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[7,15,16,24,25,33,34-heptakis[(4-methylphenyl)sulfonylamino]-2,11,20,29,37,38,39,40-octazanonacyclo[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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C4[N-]C(=C3C=C2NS(=O)(=O)C5=CC=C(C=C5)C)N=C6C7=CC(=C(C=C7C(=N6)N=C8C9=CC(=C(C=C9C(=NC1=NC(=N4)C2=CC(=C(C=C21)NS(=O)(=O)C1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C)[N-]8)NS(=O)(=O)C1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C.[Ni+2]

DOS

IR

Vibrations