Geometry & MOs

Info

ID:

316896

PubChem CID:

126631970

Reduced:

O3N6H56C97 (1)

Stoich.:

A3B6C56D97 (1)

Weight, g/mol:

1352.449496

ΔHf, kcal/mol:

385.18

Dipole, Da:

1.18

IP(EA), eV:

 -8.32(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC(=NC(=N5)C6=CC7=C(C=C6)C=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