Geometry & MOs

Info

ID:

378638

PubChem CID:

134224732

Reduced:

SN3H25C44 (1)

Stoich.:

AB3C25D44 (1)

Weight, g/mol:

633.13334

ΔHf, kcal/mol:

226.39

Dipole, Da:

1.6

IP(EA), eV:

 -8.12(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C3=NC4=C(C5=CC=CC=C5C=C4)N=C3N6C7=CC=CC=C7C8=C6C=C9C1=C(C2=CC=CC=C2C=C1)SC9=C8

DOS

IR

Vibrations