Geometry & MOs

Info

ID:

431587

PubChem CID:

135171675

Reduced:

O2N3H27C49 (1)

Stoich.:

A2B3C27D49 (1)

Weight, g/mol:

680.192235

ΔHf, kcal/mol:

197.23

Dipole, Da:

5.54

IP(EA), eV:

 -8.09(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[9-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)carbazol-3-yl]-9-phenylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC(=C8C(=C7)C9=C(O8)C=C1C3=CC=CC=C3OC1=C9)C#N)C1=CC=CC=C12

DOS

IR

Vibrations