Geometry & MOs

Info

ID:

314417

PubChem CID:

126621779

Reduced:

S2N3H29C50 (1)

Stoich.:

A2B3C29D50 (1)

Weight, g/mol:

683.203134

ΔHf, kcal/mol:

248.82

Dipole, Da:

2.15

IP(EA), eV:

 -8.1(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-dibenzofuran-4-yl-2-(9,9-dimethyl-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-undecaen-22-yl)-[1]benzothiolo[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=C4C5=CC=CC=C5SC4=N3)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations