Geometry & MOs

Info

ID:

445338

PubChem CID:

135266252

Reduced:

ClF3S3O4N6H46C47 (1)

Stoich.:

AB3C3D4E6F46G47 (1)

Weight, g/mol:

447.267448

ΔHf, kcal/mol:

-150.64

Dipole, Da:

8.91

IP(EA), eV:

 -8.08(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-[(2,4-dimethylphenyl)methyl]prop-2-enyl]phenyl]-3-N-isoquinolin-6-ylbut-3-ene-1,3-diamine

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)C6=CC(=C(C=C6)NCCSC7=CC=CC=C7)S(=O)(=O)C(F)(F)F)C(=O)NC8CC8

DOS

IR

Vibrations