Geometry & MOs

Info

ID:

329332

PubChem CID:

126734809

Reduced:

N8H42C67 (1)

Stoich.:

A8B42C67 (1)

Weight, g/mol:

791.279744

ΔHf, kcal/mol:

410.89

Dipole, Da:

7.12

IP(EA), eV:

 -7.72(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)C9=C(C=C(C=C9)C1=NC(=NC(=C1)C1=CC=CC(=C1)C#N)C1=CC=CC(=C1)C#N)C#N

DOS

IR

Vibrations