Geometry & MOs

Info

ID:

328991

PubChem CID:

126730014

Reduced:

N5H43C61 (1)

Stoich.:

A5B43C61 (1)

Weight, g/mol:

817.320546

ΔHf, kcal/mol:

264.6

Dipole, Da:

3.72

IP(EA), eV:

 -8.0(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,6-di(carbazol-9-yl)-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=CC(=NC(=N2)C3=CC=CC(=C3)C)C4=C(C=C(C=C4)N5C6=C(C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=C5C=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C21)C

DOS

IR

Vibrations