Geometry & MOs

Info

ID:

316498

PubChem CID:

126631013

Reduced:

ON2H22C34 (3)

Stoich.:

AB2C22D34 (3)

Weight, g/mol:

1209.29936

ΔHf, kcal/mol:

331.71

Dipole, Da:

1.4

IP(EA), eV:

 -8.23(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[7-([1]benzothiolo[2,3-b]carbazol-7-yl)-9,9-diphenylfluoren-2-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-b]carbazole

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=NC(=NC(=N3)C4=CC5=C(C=C4)C6=C(C5(C)C)C=C(C=C6)N7C8=CC=CC=C8C9=CC2=C(C=C97)OC3=CC=CC=C32)C2=CC3=C(C=C2)C2=C(C3(C)C)C=C(C=C2)N2C3=CC=CC=C3C3=CC4=C(C=C32)OC2=CC=CC=C24)C2=C1C=C(C=C2)N1C2=CC=CC=C2C2=CC3=C(C=C21)OC1=CC=CC=C13)C

DOS

IR

Vibrations