Geometry & MOs

Info

ID:

169043

PubChem CID:

75058561

Reduced:

N4O6H100C109 (1)

Stoich.:

A4B6C100D109 (1)

Weight, g/mol:

692.24817

ΔHf, kcal/mol:

170.99

Dipole, Da:

4.72

IP(EA), eV:

 -8.76(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-benzothiophen-2-ylmethoxy)-2-(1-benzothiophen-2-ylmethyl)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]oct-2-en-7-one

Drug info:

PubChemData

Smile

C1C(C(C(C(C1NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC5C(C(C(C(O5)CNC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)O)OCC1=CC=CC=C1)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations