Geometry & MOs

Info

ID:

316937

PubChem CID:

126632079

Reduced:

SN2H18C31 (3)

Stoich.:

AB2C18D31 (3)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

455.84

Dipole, Da:

2.11

IP(EA), eV:

 -8.36(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[2,6-bis(3-dibenzothiophen-2-ylcarbazol-9-yl)pyrimidin-4-yl]-3-dibenzothiophen-2-ylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC(=NC(=N5)C6=CC=C(C=C6)N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2S1)C1=CC=CC=C17)C1=CC=C(C=C1)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