Geometry & MOs

Info

ID:

378725

PubChem CID:

134224820

Reduced:

SN2H16C29 (2)

Stoich.:

AB2C16D29 (2)

Weight, g/mol:

633.13334

ΔHf, kcal/mol:

300.55

Dipole, Da:

0.91

IP(EA), eV:

 -8.09(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=NC5=C(C6=CC7=CC=CC=C7C=C6S5)N=C4N8C9=CC=CC=C9C1=CC3=C(C=C18)SC1=C3C3=CC=CC=C3C3=CC=CC=C31)C1=CC=CC=C12

DOS

IR

Vibrations