Geometry & MOs

Info

ID:

379865

PubChem CID:

134958992

Reduced:

SO4C60H81 (1)

Stoich.:

AB4C60D81 (1)

Weight, g/mol:

662.00678

ΔHf, kcal/mol:

-178.45

Dipole, Da:

5.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.985839

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=C(C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(=C4C=C(C(=O)C(=C4)C(C)(C)C)C(C)(C)C)S2)C5=CC(=C(C(=C5)C(C)(C)C)[O])C(C)(C)C

DOS

IR

Vibrations