Geometry & MOs

Info

ID:

435758

PubChem CID:

135192354

Reduced:

Cl2F2O2N9H29C30 (1)

Stoich.:

A2B2C2D9E29F30 (1)

Weight, g/mol:

696.266333

ΔHf, kcal/mol:

-40.69

Dipole, Da:

11.88

IP(EA), eV:

 -8.47(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-piperidin-4-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=CC(=CC(=C2)C#N)/C(=N\C(F)F)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations