Geometry & MOs

Info

ID:

397960

PubChem CID:

135031136

Reduced:

NO3C28H29 (2)

Stoich.:

AB3C28D29 (2)

Weight, g/mol:

810.403273

ΔHf, kcal/mol:

111.73

Dipole, Da:

30.1

IP(EA), eV:

 -6.04(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne

Drug info:

PubChemData

Smile

C1COCCOC2=CC=CC=C2CN([C@@H](COCC#CC#CCOC[C@H](N(CC3=CC=CC=C3OCCO1)CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)CC7=CC=CC=C7

DOS

IR

Vibrations