Geometry & MOs

Info

ID:

377321

PubChem CID:

134223369

Reduced:

ON3H33C54 (1)

Stoich.:

AB3C33D54 (1)

Weight, g/mol:

680.192235

ΔHf, kcal/mol:

222.46

Dipole, Da:

4.54

IP(EA), eV:

 -7.8(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=C(N5C7=CC=CC=C7)C=C8C9=CC=CC=C9OC8=C6)C1=C2C=CC2=C1C1=CC=CC=C1N2C1=CC=CC=C1

DOS

IR

Vibrations