Geometry & MOs

Info

ID:

436325

PubChem CID:

135198987

Reduced:

SN3H31C53 (1)

Stoich.:

AB3C31D53 (1)

Weight, g/mol:

365.177964

ΔHf, kcal/mol:

257.26

Dipole, Da:

4.79

IP(EA), eV:

 -8.39(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(Z)-but-1-enyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-[1]benzofuro[2,3-f]isoquinoline

Drug info:

PubChemData

Smile

C1CC(=CC(=C1)C2=NC3=CC=CC=C3C4=C2C=CC5=C4SC6=CC=CC=C56)C7=C8C=CC9=C1C8=C(C=C7)C=CC1=C(C=C9)C1=C2C=CC3=C(C2=NC=C1)N=CC=C3

DOS

IR

Vibrations