Geometry & MOs

Info

ID:

16990

PubChem CID:

481760

Reduced:

SF2O2N4H18C27 (1)

Stoich.:

AB2C2D4E18F27 (1)

Weight, g/mol:

500.111853

ΔHf, kcal/mol:

-30.76

Dipole, Da:

4.58

IP(EA), eV:

 -9.02(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,15-bis(4-fluorophenyl)-13-methoxy-7-oxo-17-thia-2,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12,14-pentaene-14-carbonitrile

Drug info:

PubChemData

Smile

COC1=NC2=C(C(=C1C#N)C3=CC=C(C=C3)F)SC4=NC5=C(C(N24)C6=CC=C(C=C6)F)C(=O)CCC5

DOS

IR

Vibrations