Geometry & MOs

Info

ID:

47645

PubChem CID:

10534561

Reduced:

BrCl2N2O8C35H43 (1)

Stoich.:

AB2C2D8E35F43 (1)

Weight, g/mol:

1544.658785

ΔHf, kcal/mol:

-344.88

Dipole, Da:

4.85

IP(EA), eV:

 -8.93(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,12,18,39-tetrakis[[ethoxy(phenyl)phosphoryl]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

Drug info:

PubChemData

Smile

C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)C([C@@H](C2=CC=CC=C2)O)Br)CC3=CC(=C(C(=C3)Cl)OC)Cl

DOS

IR

Vibrations