Geometry & MOs

Info

ID:

329314

PubChem CID:

126734527

Reduced:

N9H41C74 (1)

Stoich.:

A9B41C74 (1)

Weight, g/mol:

979.317192

ΔHf, kcal/mol:

475.25

Dipole, Da:

0.93

IP(EA), eV:

 -8.2(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C#N)C2=NC(=NC(=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=C(C=C(C=C5C#N)N6C7=C(C=C(C=C7)N8C9=CC=CC=C9C1=CC=CC=C18)C1=C6C=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C21)C#N)C1=CC=CC=C1C#N

DOS

IR

Vibrations