Geometry & MOs

Info

ID:

316391

PubChem CID:

126630850

Reduced:

O3N5H39C70 (1)

Stoich.:

A3B5C39D70 (1)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

262.1

Dipole, Da:

2.35

IP(EA), eV:

 -8.26(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[2,6-bis[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC4=C(C=C3N2C5=CC=C(C=C5)C6=NC(=CC(=N6)N7C8=CC=CC=C8C9=CC1=C(C=C97)OC2=CC=CC=C21)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)OC1=CC=CC=C13)OC1=CC=CC=C14

DOS

IR

Vibrations