Geometry & MOs

Info

ID:

433694

PubChem CID:

135173834

Reduced:

ClON8C37H41 (1)

Stoich.:

ABC8D37E41 (1)

Weight, g/mol:

595.305959

ΔHf, kcal/mol:

64.82

Dipole, Da:

4.61

IP(EA), eV:

 -8.34(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-[(E)-[5-methylidene-6-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]pyrimidin-4-ylidene]methyl]but-2-enal

Drug info:

PubChemData

Smile

CCN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3Cl)C4=C(C(=CC=C4)NC5=NC=CC6=CC(=CN=C65)CN7CCC(C7)C)C

DOS

IR

Vibrations