Geometry & MOs

Info

ID:

314420

PubChem CID:

126621783

Reduced:

S2N4H20C37 (1)

Stoich.:

A2B4C20D37 (1)

Weight, g/mol:

583.11769

ΔHf, kcal/mol:

215.14

Dipole, Da:

2.97

IP(EA), eV:

 -8.1(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-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=C2C(=C1)C3=C(N2C4=NC5=C(C(=N4)C6=CN=CC=C6)SC7=CC=CC=C75)C=C8C(=C3)C=CC9=C8SC1=CC=CC=C91

DOS

IR

Vibrations