Geometry & MOs

Info

ID:

127710

PubChem CID:

51012590

Reduced:

PSO5C42H47 (1)

Stoich.:

ABC5D42E47 (1)

Weight, g/mol:

340.068669

ΔHf, kcal/mol:

-100.97

Dipole, Da:

4.3

IP(EA), eV:

 -8.63(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene

Drug info:

PubChemData

Smile

CC1([C@H]2CC[C@@]1([C@@H](C2)OC(=O)C(=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)CC(C)(C)C)CS(=O)(=O)C6=CC=CC=C6)C

DOS

IR

Vibrations