Geometry & MOs

Info

ID:

429723

PubChem CID:

135169774

Reduced:

O2N5H25C44 (1)

Stoich.:

A2B5C25D44 (1)

Weight, g/mol:

510.165714

ΔHf, kcal/mol:

211.13

Dipole, Da:

2.75

IP(EA), eV:

 -8.45(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-2-[N-(1-ethylisoquinolin-4-yl)-C-(trifluoromethyl)carbonimidoyl]-3-N-[5-phosphanyl-6-(triazol-2-yl)pyridin-3-yl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C=CC5=CC=CC=C54)C6=C3C7=C(C=C6)N=C(O7)C8=CC=CC=C8)C9=C1C2=CC=CC=C2OC1=CC=C9

DOS

IR

Vibrations