Geometry & MOs

Info

ID:

377249

PubChem CID:

134223293

Reduced:

NH39C60 (1)

Stoich.:

AB39C60 (1)

Weight, g/mol:

900.405873

ΔHf, kcal/mol:

252.17

Dipole, Da:

0.65

IP(EA), eV:

 -8.02(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(3-ethyl-5-methylcyclohexylidene)-5-[[1-ethyl-3-methyl-5-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-ylidene)cyclohexanecarbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 1-ethyl-3-methyl-5-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-ylidene)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1C2=C(C=CC=C2C3=C1C(=CC=C3)N(C4=CC=C(C=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C68C9=CC=CC=C9C1=CC=CC=C81)C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C1

DOS

IR

Vibrations