Geometry & MOs

Info

ID:

378723

PubChem CID:

134224818

Reduced:

SN3H29C49 (1)

Stoich.:

AB3C29D49 (1)

Weight, g/mol:

767.203134

ΔHf, kcal/mol:

232.95

Dipole, Da:

2.08

IP(EA), eV:

 -8.08(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaen-18-yl)-2-triphenylen-2-yl-[1]benzofuro[2,3-b]pyrazine

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC4=C(C=C3)C5=CC=CC=C5C=C4)N6C7=C(C8=CC=CC=C8C=C7)C9=C6C=C1C(=C9)C2=CC3=CC=CC=C3C=C2S1

DOS

IR

Vibrations