Geometry & MOs

Info

ID:

316902

PubChem CID:

126631981

Reduced:

O3N5H59C100 (1)

Stoich.:

A3B5C59D100 (1)

Weight, g/mol:

1352.449496

ΔHf, kcal/mol:

381.42

Dipole, Da:

3.06

IP(EA), eV:

 -8.2(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-dibenzofuran-3-yl-9-[3-[2-[6-(3-dibenzofuran-3-ylcarbazol-9-yl)naphthalen-2-yl]-6-[3-(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=CC(=NC(=N6)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