Geometry & MOs

Info

ID:

412248

PubChem CID:

135085132

Reduced:

FeN2H50C51 (1)

Stoich.:

AB2C50D51 (1)

Weight, g/mol:

358.278938

ΔHf, kcal/mol:

459.24

Dipole, Da:

6.9

IP(EA), eV:

 -7.52(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,3aR,6aS)-1-(3,5-ditert-butylphenyl)-3,6,6-trimethyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]phosphole

Drug info:

PubChemData

Smile

[CH3-].[CH3-].CC.C1CCN(C1)C2=C3[CH-]C=CC3=NC=C2.C1=CC=C(C=C1)[C-]2C(=C(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6.[Fe+4]

DOS

IR

Vibrations