Geometry & MOs

Info

ID:

329007

PubChem CID:

126730358

Reduced:

N4H44C61 (1)

Stoich.:

A4B44C61 (1)

Weight, g/mol:

846.372247

ΔHf, kcal/mol:

251.57

Dipole, Da:

3.04

IP(EA), eV:

 -7.97(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NC(=NC(=C2)C3=CC=C(C=C3)C4=CC(=C(C=C4)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)N8C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C16)C)C1=CC=CC(=C1)C

DOS

IR

Vibrations