Geometry & MOs

Info

ID:

329341

PubChem CID:

126734973

Reduced:

N7H43C72 (1)

Stoich.:

A7B43C72 (1)

Weight, g/mol:

1055.348492

ΔHf, kcal/mol:

408.44

Dipole, Da:

2.77

IP(EA), eV:

 -8.12(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[9-[4-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-6-(3-cyanocarbazol-9-yl)carbazol-3-yl]carbazole-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)C5=C(C=C(C(=C5)C#N)C6=CC=C(C=C6)N7C8=C(C=C(C=C8)N9C1=CC=CC=C1C1=CC=CC=C19)C1=C7C=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C21)C#N

DOS

IR

Vibrations