Geometry & MOs

Info

ID:

314435

PubChem CID:

126621800

Reduced:

OSN3H21C38 (1)

Stoich.:

ABC3D21E38 (1)

Weight, g/mol:

691.171834

ΔHf, kcal/mol:

175.01

Dipole, Da:

3.03

IP(EA), eV:

 -8.16(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyren-2-yl-[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=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8C1=CC=CC=C1O9

DOS

IR

Vibrations