Geometry & MOs

Info

ID:

314415

PubChem CID:

126621777

Reduced:

OSN3H27C48 (1)

Stoich.:

ABC3D27E48 (1)

Weight, g/mol:

739.121061

ΔHf, kcal/mol:

220.16

Dipole, Da:

2.96

IP(EA), eV:

 -8.19(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(13-dibenzothiophen-2-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)C4=NC(=C5C6=CC=CC=C6OC5=N4)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations