Geometry & MOs

Info

ID:

311583

PubChem CID:

126594108

Reduced:

Cl2O2N3H9C19 (3)

Stoich.:

A2B2C3D9E19 (3)

Weight, g/mol:

831.122025

ΔHf, kcal/mol:

136.86

Dipole, Da:

1.81

IP(EA), eV:

 -8.68(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[9,14-bis(3-chloro-4-cyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,13-hexaen-4-yl]-2-chlorobenzonitrile

Drug info:

PubChemData

Smile

C=CC(=O)OC1=CC=C(C=C1)N2C3=C4C(=C5C(=C3N=C2C6=C(C=C(C=C6Cl)C#N)Cl)N(C(=N5)C7=C(C=C(C=C7Cl)C#N)Cl)C8=CC=C(C=C8)OC(=O)C=C)N(C(=N4)C9=C(C=C(C=C9Cl)C#N)Cl)C1=CC=C(C=C1)OC(=O)C=C

DOS

IR

Vibrations