Geometry & MOs

Info

ID:

316898

PubChem CID:

126631974

Reduced:

O3N5H57C98 (1)

Stoich.:

A3B5C57D98 (1)

Weight, g/mol:

1378.465146

ΔHf, kcal/mol:

373.43

Dipole, Da:

2.38

IP(EA), eV:

 -8.17(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-dibenzofuran-3-yl-9-[4-[6-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-2-[4-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)C=C(C=C5)C6=NC(=NC(=C6)C7=CC(=CC=C7)N8C9=C(C=C(C=C9)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C1=CC=CC=C18)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)C2=CC=CC=C2O4)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)C1=CC=CC=C1O2

DOS

IR

Vibrations