Geometry & MOs

Info

ID:

388580

PubChem CID:

134989543

Reduced:

NO2C11H19 (1)

Stoich.:

AB2C11D19 (1)

Weight, g/mol:

2020.796404

ΔHf, kcal/mol:

-98.64

Dipole, Da:

5.48

IP(EA), eV:

-10.85(0.66)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

8,8,20,20,32,32,44,44-octadodecyl-2,14,26,38,49,50,51,52-octazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25,27(50),28(36),29,34,37,39(49),40(48),41,46-nonadecaene

Drug info:

PubChemData

Smile

CC(CC(C)(C)CCC#N)C(=O)OC

DOS

IR

Vibrations