Geometry & MOs

Info

ID:	431612
PubChem CID:	135171700
Reduced:	N2H44C61 (1)
Stoich.:	A2B44C61 (1)
Weight, g/mol:	238.135765
ΔH_f, kcal/mol:	267.17
Dipole, Da:	2.77
IP(EA), eV:	-7.99(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone

Drug info:

PubChemData

Smile

C/C=C(\C=C/C=C)/C1=CC(=CC(=C1)C2=CC(=CC=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C=C(C=C7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C13)C1=CC=CC=C1

DOS

IR

Vibrations