Geometry & MOs

Info

ID:

168273

PubChem CID:

74943146

Reduced:

SF2O7N8C31H44 (1)

Stoich.:

AB2C7D8E31F44 (1)

Weight, g/mol:

1332.42387

ΔHf, kcal/mol:

-286.78

Dipole, Da:

9.33

IP(EA), eV:

 -8.68(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[5-[[4-[2-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]-1-difluoroboranyl-3,5-dimethylpyrrol-2-yl]-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]methylidene]-2,4-dimethylpyrrol-3-yl]ethynyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F)C(=O)NS(=O)(=O)C3CC3)N4N=C(N=N4)C5=CC=C(C=C5)OC)NCCOC(C)C

DOS

IR

Vibrations