Geometry & MOs

Info

ID:

406427

PubChem CID:

135077537

Reduced:

ClO5H31C32 (1)

Stoich.:

AB5C31D32 (1)

Weight, g/mol:

431.237491

ΔHf, kcal/mol:

90.36

Dipole, Da:

32.78

IP(EA), eV:

 -9.55(-3.21)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

benzylidene-[(9R,10R)-9,10-diethyl-2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxidanium

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC=CC=C2C(C3=CC=CC=C13)(C4=CC=CC=C4)[O+]=CC5=CC=CC=C5)CC.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations