Geometry & MOs

Info

ID:

317064

PubChem CID:

126632397

Reduced:

O3N5H59C101 (1)

Stoich.:

A3B5C59D101 (1)

Weight, g/mol:

1225.399191

ΔHf, kcal/mol:

394.12

Dipole, Da:

2.96

IP(EA), eV:

 -8.26(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)C4=CC(=NC(=N4)N5C6=C(C=C(C=C6)C7=CC8=C(C=C7)OC9=CC=CC=C98)C1=CC=CC=C15)N1C3=C(C=C(C=C3)C3=CC4=C(C=C3)OC3=CC=CC=C34)C3=CC=CC=C31)C1=C2C=C(C=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21)C1=CC=CC=C1

DOS

IR

Vibrations