Geometry & MOs

Info

ID:

314334

PubChem CID:

126621522

Reduced:

N3S3H23C44 (1)

Stoich.:

A3B3C23D44 (1)

Weight, g/mol:

583.11769

ΔHf, kcal/mol:

231.44

Dipole, Da:

3.26

IP(EA), eV:

 -8.24(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-phenyl-[1]benzothiolo[3,2-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=C2C(=C1)C3=C(N2C4=NC(=C5C6=CC=CC=C6SC5=N4)C7=CC8=C(C=C7)C9=CC=CC=C9S8)C=C1C(=C3)C=CC2=C1C1=CC=CC=C1S2

DOS

IR

Vibrations