Geometry & MOs

Info

ID:

378667

PubChem CID:

134224761

Reduced:

ON3H33C57 (1)

Stoich.:

AB3C33D57 (1)

Weight, g/mol:

894.281718

ΔHf, kcal/mol:

257.23

Dipole, Da:

4.3

IP(EA), eV:

 -8.01(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C4=CC=CC=C4OC3=NC(=N2)C5=CC6=C(C=C5)C7=CC8=C(C=C7N6C9=CC=CC=C9)C1(C2=C8C3=CC=CC=C3C=C2)C2=CC=CC=C2C2=CC=CC=C12

DOS

IR

Vibrations