Geometry & MOs

Info

ID:

181552

PubChem CID:

76760608

Reduced:

OSSiN7C37H57 (1)

Stoich.:

ABCD7E37F57 (1)

Weight, g/mol:

668.366174

ΔHf, kcal/mol:

-63.12

Dipole, Da:

3.98

IP(EA), eV:

 -8.78(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[4-[[5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)[Si](C)(C)OCC1CCC(CC1)CNC2C3CC4CC2CC(C4)(C3)CNC5=NC(=NC=C5C#N)NCC6=C(N=CC=C6)SC

DOS

IR

Vibrations