Geometry & MOs

Info

ID:	446293
PubChem CID:	135273841
Reduced:	ClO2N6C22H25 (1)
Stoich.:	AB2C6D22E25 (1)
Weight, g/mol:	686.266839
ΔH_f, kcal/mol:	28.49
Dipole, Da:	1.64
IP(EA), eV:	-8.91(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate

Drug info:

PubChemData

Smile

COC1=NC(=CC(=N1)N2CC3CC2CO3)N4C5=CC(=C(C=C5C=N4)Cl)C6CCNCC6

DOS

IR

Vibrations