Geometry & MOs

Info

ID:

378755

PubChem CID:

134224852

Reduced:

BrH25C35 (1)

Stoich.:

AB25C35 (1)

Weight, g/mol:

709.16464

ΔHf, kcal/mol:

133.58

Dipole, Da:

2.11

IP(EA), eV:

 -8.64(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C/C(=C/C2=CC3=C(C=C2)C4=CC=CC=C4C=C3)/C5=CC=C(C=C5)C6=CC=C(C=C6)Br

DOS

IR

Vibrations