Geometry & MOs

Info

ID:

398236

PubChem CID:

135032413

Reduced:

BrO7H29C36 (2)

Stoich.:

AB7C29D36 (2)

Weight, g/mol:

971.971056

ΔHf, kcal/mol:

-253.46

Dipole, Da:

5.49

IP(EA), eV:

 -8.8(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[4-[bis(2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)C(=O)OC)Br)OC(=O)C3=CC(=C(C(=C3Br)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1

DOS

IR

Vibrations