Geometry & MOs

Info

ID:

316960

PubChem CID:

126632149

Reduced:

S3N5H51C90 (1)

Stoich.:

A3B5C51D90 (1)

Weight, g/mol:

1197.29936

ΔHf, kcal/mol:

435.7

Dipole, Da:

1.74

IP(EA), eV:

 -8.33(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC=C2N3C4=CC=CC=C4C5=C3C=C(C=C5)C6=CC7=C(C=C6)C8=CC=CC=C8S7)C9=NC(=NC1=C9C=C(C=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1S2)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1S2

DOS

IR

Vibrations