Geometry & MOs

Info

ID:

314333

PubChem CID:

126621518

Reduced:

OSN3H23C42 (1)

Stoich.:

ABC3D23E42 (1)

Weight, g/mol:

689.105411

ΔHf, kcal/mol:

281.5

Dipole, Da:

3.1

IP(EA), eV:

 -8.09(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C4=CC=CC=C4OC3=NC(=N2)N5C6=CC7=CC=CC=C7C=C6C8=C5C=C9C(=C8)C=CC1=C9C2=CC=CC=C2S1

DOS

IR

Vibrations