Geometry & MOs

Info

ID:

314346

PubChem CID:

126621629

Reduced:

N2C9H12 (1)

Stoich.:

A2B9C12 (1)

Weight, g/mol:

771.234434

ΔHf, kcal/mol:

37.44

Dipole, Da:

2.42

IP(EA), eV:

-8.55(0.2)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

7,18-diphenyl-22-(16-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,13,15(23),16(21),17,19-decaene

Drug info:

PubChemData

Smile

C[C@@H]1CCN1C2=CC=CC=N2

DOS

IR

Vibrations