Geometry & MOs

Info

ID:

316912

PubChem CID:

126632001

Reduced:

O3N5H57C98 (1)

Stoich.:

A3B5C57D98 (1)

Weight, g/mol:

1302.433845

ΔHf, kcal/mol:

372.77

Dipole, Da:

1.7

IP(EA), eV:

 -8.22(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC(=NC(=N5)C6=CC7=C(C=C6)C=C(C=C7)N8C9=C(C=C(C=C9)C1=CC2=C(C=C1)OC1=CC=CC=C12)C1=CC=CC=C18)C1=CC=C(C=C1)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)OC2=CC=CC=C24)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)OC1=CC=CC=C12

DOS

IR

Vibrations