Geometry & MOs

Info

ID:

132392

PubChem CID:

51355540

Reduced:

BrO2H5C8 (2)

Stoich.:

AB2C5D8 (2)

Weight, g/mol:

669.2001

ΔHf, kcal/mol:

-98.16

Dipole, Da:

2.91

IP(EA), eV:

 -10.06(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

O-[[12,19-bis(dimethylcarbamothioyloxy)-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]] N,N-dimethylcarbamothioate

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1Br)[C@]3(C(=O)C4=C([C@]3([C@@H]2O)O)C=CC(=C4)Br)O

DOS

IR

Vibrations