Geometry & MOs

Info

ID:

431594

PubChem CID:

135171682

Reduced:

O2N3H31C55 (1)

Stoich.:

A2B3C31D55 (1)

Weight, g/mol:

664.215078

ΔHf, kcal/mol:

217.45

Dipole, Da:

3.32

IP(EA), eV:

 -8.28(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[9-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazol-3-yl]-9-phenylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)C=CC(=C3)C6=CC7=C(C=C6)N(C8=CC=CC=C87)C9=CC1=C(C=C9)OC2=C1C=CC1=C2C2=CC=CC=C2O1

DOS

IR

Vibrations