Geometry & MOs

Info

ID:

378538

PubChem CID:

134224627

Reduced:

SN3H23C40 (1)

Stoich.:

AB3C23D40 (1)

Weight, g/mol:

633.13334

ΔHf, kcal/mol:

212.9

Dipole, Da:

2.29

IP(EA), eV:

 -8.06(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=CC=CC=C3N=C2N4C5=C(C6=CC=CC=C6C=C5)C7=C4C=C8C9=C(C1=CC=CC=C1C=C9)SC8=C7

DOS

IR

Vibrations