Geometry & MOs

Info

ID:

429720

PubChem CID:

135169771

Reduced:

O2N5H29C50 (1)

Stoich.:

A2B5C29D50 (1)

Weight, g/mol:

475.148076

ΔHf, kcal/mol:

224.95

Dipole, Da:

2.46

IP(EA), eV:

 -8.19(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(3Z)-3-(aminomethylidene)-1,1,1-trifluoro-4-[[6-(triazol-2-yl)pyridin-3-yl]amino]pent-4-en-2-ylidene]amino]quinoline-2-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)C5=CC=CC=C5O4)C6=CC(=CC=C6)N7C8=CC9=CC=CC=C9C=C8C1=C7C2=C(C=C1)N=C(O2)C1=CC=CC=C1

DOS

IR

Vibrations