Geometry & MOs

Info

ID:

397531

PubChem CID:

135030347

Reduced:

ClSO11C62H63 (1)

Stoich.:

ABC11D62E63 (1)

Weight, g/mol:

702.27701

ΔHf, kcal/mol:

-296.9

Dipole, Da:

5.68

IP(EA), eV:

 -9.02(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-1-[5-[(1R)-1-acetyloxybut-3-ynyl]-2,4-bis[2-(2-but-3-ynylnaphthalen-1-yl)ethynyl]phenyl]but-3-ynyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OC1[C@@H](OC([C@H](C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4)OCC5[C@H](C(C([C@@H](O5)SC6=CC=C(C=C6)Cl)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations