Geometry & MOs

Info

ID:

378580

PubChem CID:

134224671

Reduced:

SN3H33C56 (1)

Stoich.:

AB3C33D56 (1)

Weight, g/mol:

647.14899

ΔHf, kcal/mol:

271.76

Dipole, Da:

1.62

IP(EA), eV:

 -7.98(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-(4-methylphenyl)-[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=CC3=C(C=C2)C=C(C=C3)C4=NC5=CC=CC=C5N=C4C6=CC=C(C=C6)N7C8=CC9=CC=CC=C9C=C8C1=C7C=C2C3=C(C4=CC=CC=C4C=C3)SC2=C1

DOS

IR

Vibrations