Geometry & MOs

Info

ID:

222135

PubChem CID:

85294589

Reduced:

OC6H6 (9)

Stoich.:

AB6C6 (9)

Weight, g/mol:

863.25617

ΔHf, kcal/mol:

-176.73

Dipole, Da:

2.21

IP(EA), eV:

 -9.27(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7,14-bis(methoxycarbonyl)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecan-12-yl]methyl-[tert-butyl(dimethyl)silyl]-dimethylazanium;iodide

Drug info:

PubChemData

Smile

C=C1C(C(C(C(O1)OC2C(C(C(C(=C)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations