Geometry & MOs

Info

ID:

412320

PubChem CID:

135085209

Reduced:

AlNSO3F12H24C43 (1)

Stoich.:

ABCD3E12F24G43 (1)

Weight, g/mol:

626.124809

ΔHf, kcal/mol:

-669.43

Dipole, Da:

3.57

IP(EA), eV:

 -8.85(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,8S)-2-methyl-1-(4-nitrophenyl)sulfonyl-4,8-di(propan-2-yl)-6-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyl)-1,3,6,2-triazalumocane

Drug info:

PubChemData

Smile

C[Al]1N(C2=CC=CC=C2C3=CC4=CC=CC=C4C(=C3O1)C5=C(C=CC6=CC=CC=C65)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)S(=O)(=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations