Geometry & MOs

Info

ID:

47616

PubChem CID:

10534532

Reduced:

N3F17O26C49H58 (1)

Stoich.:

A3B17C26D49E58 (1)

Weight, g/mol:

1427.495496

ΔHf, kcal/mol:

-2032.08

Dipole, Da:

8.81

IP(EA), eV:

 -9.93(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[6-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyridin-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(COC(=O)NCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CNC(=O)CCC(=O)O)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations