Geometry & MOs

Info

ID:

300488

PubChem CID:

121340679

Reduced:

N3H37C60 (1)

Stoich.:

A3B37C60 (1)

Weight, g/mol:

906.281718

ΔHf, kcal/mol:

276.73

Dipole, Da:

1.39

IP(EA), eV:

 -8.34(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-dibenzothiophen-2-yl-23-[2,6-di(quinolin-8-yl)pyridin-4-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)N4C5=C(C=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=C4C=C9C1=C(C=C(C=C1)C1=CC=CC2=CC=CC=C21)C1=CC=CC=C1C9=C8

DOS

IR

Vibrations