Geometry & MOs

Info

ID:

313135

PubChem CID:

126612141

Reduced:

O10C39H48 (1)

Stoich.:

A10B39C48 (1)

Weight, g/mol:

679.200357

ΔHf, kcal/mol:

-377.34

Dipole, Da:

3.02

IP(EA), eV:

 -9.27(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-tert-butylphenyl)-9,23-diphenyl-16-oxa-12,20-dithia-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6(11),7,9,13,18,21(26),22,24,27-dodecaene

Drug info:

PubChemData

Smile

CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O[C@H]4CC([C@@H](C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C

DOS

IR

Vibrations