Geometry & MOs

Info

ID:

316901

PubChem CID:

126631979

Reduced:

O3N5H55C94 (1)

Stoich.:

A3B5C55D94 (1)

Weight, g/mol:

1378.465146

ΔHf, kcal/mol:

357.15

Dipole, Da:

2.16

IP(EA), eV:

 -8.2(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC(=NC(=N5)C6=CC(=CC=C6)N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2O1)C1=CC=CC=C17)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