Geometry & MOs

Info

ID:

317194

PubChem CID:

126632825

Reduced:

ON7H77C115 (1)

Stoich.:

AB7C77D115 (1)

Weight, g/mol:

1558.516136

ΔHf, kcal/mol:

445.95

Dipole, Da:

5.03

IP(EA), eV:

 -8.02(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N4C5=C(C=C(C=C5)C6=CC7=C(C=C6)N(C8=C7C=C(C=C8)C9=CC1=C(C=C9)N(C2=CC=CC=C21)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C)C1=CC(=NC(=N1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21)N1C2=CC=CC=C2C2=CC3=C(C=C21)C(C1=CC=CC=C13)(C)C)C1=CC=CC=C14)C

DOS

IR

Vibrations