Geometry & MOs

Info

ID:

316941

PubChem CID:

126632114

Reduced:

S3N5H49C86 (1)

Stoich.:

A3B5C49D86 (1)

Weight, g/mol:

1197.29936

ΔHf, kcal/mol:

418.08

Dipole, Da:

3.63

IP(EA), eV:

 -8.3(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2S1)C1=CC=CC=C17)C(=N5)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)C2=CC=CC=C2S4)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)C1=CC=CC=C1S2

DOS

IR

Vibrations