Geometry & MOs

Info

ID:

314416

PubChem CID:

126621778

Reduced:

N3S3H25C48 (1)

Stoich.:

A3B3C25D48 (1)

Weight, g/mol:

735.18029

ΔHf, kcal/mol:

248.08

Dipole, Da:

1.73

IP(EA), eV:

 -8.09(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-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=C2C(=C1)C=CC3=C2C4=C(S3)C(=NC(=N4)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8SC1=CC=CC=C91)C1=CC2=C(C=C1)SC1=CC=CC=C12

DOS

IR

Vibrations