Geometry & MOs

Info

ID:

314434

PubChem CID:

126621799

Reduced:

OS2N3H25C48 (1)

Stoich.:

AB2C3D25E48 (1)

Weight, g/mol:

567.140533

ΔHf, kcal/mol:

226.93

Dipole, Da:

2.42

IP(EA), eV:

 -8.27(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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)C=CC3=C2C4=C(N=C(N=C4S3)C5=CC6=C(C=C5)C7=CC=CC=C7S6)N8C9=CC=CC=C9C1=C8C=C2C(=C1)C=CC1=C2C2=CC=CC=C2O1

DOS

IR

Vibrations