Geometry & MOs

Info

ID:

390149

PubChem CID:

134997380

Reduced:

PdBr2S2N3O16H47C58 (1)

Stoich.:

AB2C2D3E16F47G58 (1)

Weight, g/mol:

1608.536835

ΔHf, kcal/mol:

-419.05

Dipole, Da:

13.51

IP(EA), eV:

 -8.19(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[6-(1,3-benzoxazol-2-ylsulfanyl)-3,4-dibenzoyloxy-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dibenzoyloxy-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

Drug info:

PubChemData

Smile

CC(=O)OC1C(C(OC(C1OC2C(C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)CO)SC7=NC(=CS7)C8=CC=CC=N8)N9C(=O)C1=CC=CC=C1C9=O.Br[Pd]Br

DOS

IR

Vibrations