Geometry & MOs

Info

ID:

433332

PubChem CID:

135173469

Reduced:

SF3O6N10C47H47 (1)

Stoich.:

AB3C6D10E47F47 (1)

Weight, g/mol:

620.19982

ΔHf, kcal/mol:

-224.9

Dipole, Da:

11.41

IP(EA), eV:

 -8.65(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-(4-bromophenyl)-8-ethoxy-4-(2-hydroxyethyl)-6-methoxy-6,9-dimethyl-13-(4-methylphenyl)-1,4,11,14-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),7,10-trien-15-one

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1F)S(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CC=C(C=C5)N6CCN(CC6)CCN7CCN(CC7)C8=CC9=C(C=C8)C(=O)N(C9=O)C1CCC(=O)NC1=O)F

DOS

IR

Vibrations