Geometry & MOs

Info

ID:

397959

PubChem CID:

135031133

Reduced:

ClN2O3H13C18 (1)

Stoich.:

AB2C3D13E18 (1)

Weight, g/mol:

854.429488

ΔHf, kcal/mol:

-45.92

Dipole, Da:

5.53

IP(EA), eV:

 -8.84(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(C(=O)N2)(C3C=CC(=O)O3)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations