Geometry & MOs

Info

ID:

328990

PubChem CID:

126730004

Reduced:

N5H41C60 (1)

Stoich.:

A5B41C60 (1)

Weight, g/mol:

845.351846

ΔHf, kcal/mol:

276.35

Dipole, Da:

4.07

IP(EA), eV:

 -8.0(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N2C3=C(C=C(C=C3)N4C5=CC=CC=C5C6=CC=CC=C64)C7=C2C=CC(=C7)N8C9=CC=CC=C9C1=CC=CC=C18)C)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations