Geometry & MOs

Info

ID:

442360

PubChem CID:

135251566

Reduced:

O5N17H33C35 (1)

Stoich.:

A5B17C33D35 (1)

Weight, g/mol:

757.269407

ΔHf, kcal/mol:

187.91

Dipole, Da:

6.16

IP(EA), eV:

 -9.11(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-2-phenylpyrazol-3-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)OC)N/N=C/2\C(=NN(C2=N)C3=NC(=NC(=N3)N4C(=N)/C(=N/NC5=C(C=NN5C6=CC=CC=C6)C(=O)OC)/C(=N4)C)OC)C)C7=CC=CC=C7

DOS

IR

Vibrations