Geometry & MOs

Info

ID:

440558

PubChem CID:

135230555

Reduced:

F3O4N7H28C29 (1)

Stoich.:

A3B4C7D28E29 (1)

Weight, g/mol:

1041.669865

ΔHf, kcal/mol:

-145.43

Dipole, Da:

11.23

IP(EA), eV:

 -9.4(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-[1-[4-[3-[[2-[1-[4-[3-[[2-(1-cyclohexylethyl)-5-(methylaminomethyl)pyrazol-3-yl]oxymethyl]-5-methylphenyl]cyclohexyl]ethyl]-5-(methylaminomethyl)pyrazol-3-yl]oxymethyl]-4-methylphenyl]cyclohexyl]ethyl]pyrazol-3-yl]-N-methylmethanamine

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CC(=C(N=C2)C(=O)N)F)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(O[C@H]4C5=CC(=C(C=C5)F)F)CCOC

DOS

IR

Vibrations