Geometry & MOs

Info

ID:

408151

PubChem CID:

135080911

Reduced:

MgN8O16C144H208 (1)

Stoich.:

AB8C16D144E208 (1)

Weight, g/mol:

2308.589838

ΔHf, kcal/mol:

-447.02

Dipole, Da:

20.26

IP(EA), eV:

 -6.84(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexyloxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

C1CCC(CC1)OCC2=C(C(=C3C(=C2COC4CCCCC4)C5=NC6=NC(=NC7=C8C(=C(C(=C(C8=C([N-]7)N=C9C1=C(C(=C(C(=C1C(=N9)N=C3[N-]5)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)C1=C(C(=C(C(=C16)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1.[Mg+2]

DOS

IR

Vibrations