Geometry & MOs

Info

ID:

329334

PubChem CID:

126734868

Reduced:

N9H83C128 (1)

Stoich.:

A9B83C128 (1)

Weight, g/mol:

816.274993

ΔHf, kcal/mol:

616.71

Dipole, Da:

4.8

IP(EA), eV:

 -7.8(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)N7C8=C(C=C(C=C8)N9C1=C(C=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C19)C1=C7C=CC(=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations