Geometry & MOs

Info

ID:

388601

PubChem CID:

134989596

Reduced:

CuS8N16O16C64H88 (1)

Stoich.:

AB8C16D16E64F88 (1)

Weight, g/mol:

219.087954

ΔHf, kcal/mol:

0.33

Dipole, Da:

13.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.349674

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-(4-fluorophenyl)-3-trimethylsilylprop-2-enenitrile

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=CC2=C(C(=C1)S(=O)(=O)N(CC)CC)C3=NC4=NC(=NC5=C6C=C(C=C(C6=C([N-]5)N=C7C8=C(C=C(C=C8S(=O)(=O)N(CC)CC)S(=O)(=O)N(CC)CC)C(=N7)N=C2[N-]3)S(=O)(=O)N(CC)CC)S(=O)(=O)N(CC)CC)C9=C4C(=CC(=C9)S(=O)(=O)N(CC)CC)S(=O)(=O)N(CC)CC.[Cu+2]

DOS

IR

Vibrations