Geometry & MOs

Info

ID:

231919

PubChem CID:

87574910

Reduced:

NS4O27C57H83 (1)

Stoich.:

AB4C27D57E83 (1)

Weight, g/mol:

243.98876

ΔHf, kcal/mol:

-1264.45

Dipole, Da:

3.01

IP(EA), eV:

 -8.41(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-bromo-4-(2-cyclopenta-2,4-dien-1-ylethynyl)benzene

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](S1)CCCOCC(CN=C=S)(COCCC[C@@H]2[C@H]([C@H]([C@@H]([C@H](S2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COCCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](S3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations