Geometry & MOs

Info

ID:

316899

PubChem CID:

126631975

Reduced:

O3N5H59C100 (1)

Stoich.:

A3B5C59D100 (1)

Weight, g/mol:

1352.449496

ΔHf, kcal/mol:

379.06

Dipole, Da:

2.45

IP(EA), eV:

 -8.24(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-dibenzofuran-3-yl-9-[4-[2-[6-(3-dibenzofuran-3-ylcarbazol-9-yl)naphthalen-2-yl]-6-[4-(3-dibenzofuran-3-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=C(C=C5)C6=NC(=CC(=N6)C7=CC=C(C=C7)N8C9=C(C=C(C=C9)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C1=CC=CC=C18)C1=CC=C(C=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