Geometry & MOs

Info

ID:

410481

PubChem CID:

135083279

Reduced:

BrOPN2C40H40 (1)

Stoich.:

ABCD2E40F40 (1)

Weight, g/mol:

595.287826

ΔHf, kcal/mol:

112.42

Dipole, Da:

7.88

IP(EA), eV:

 -7.59(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13-pentaenyl)methyl]-3-[(1S)-1-phenylethyl]imidazol-1-ium

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)N2C=C[N+](=C2)CC3=C4CCC(=C3)CCC5=C(C=C(CC4)C=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7.[Br-]

DOS

IR

Vibrations