Geometry & MOs

Info

ID:

329349

PubChem CID:

126735076

Reduced:

N7H37C61 (1)

Stoich.:

A7B37C61 (1)

Weight, g/mol:

816.274993

ΔHf, kcal/mol:

378.26

Dipole, Da:

9.93

IP(EA), eV:

 -7.87(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=C(C=C6)C7=CC=C(C=C7)C8=CC(=C(C=C8)C9=NC(=NC(=C9)C1=CC=CC(=C1)C#N)C1=CC=CC(=C1)C#N)C#N

DOS

IR

Vibrations