Geometry & MOs

Info

ID:

316931

PubChem CID:

126632061

Reduced:

S3N5H57C98 (1)

Stoich.:

A3B5C57D98 (1)

Weight, g/mol:

1247.31501

ΔHf, kcal/mol:

461.83

Dipole, Da:

5.44

IP(EA), eV:

 -8.16(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N=C6C7=CC(=CC=C7)N8C9=C(C=C(C=C9)C1=CC2=C(C=C1)SC1=CC=CC=C12)C1=CC=CC=C18)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)SC2=CC=CC=C24)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)SC1=CC=CC=C12

DOS

IR

Vibrations