Geometry & MOs

Info

ID:

48710

PubChem CID:

11528252

Reduced:

AuBF4N4C68H68 (1)

Stoich.:

ABC4D4E68F68 (1)

Weight, g/mol:

942.560048

ΔHf, kcal/mol:

97.6

Dipole, Da:

19.09

IP(EA), eV:

 -7.97(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CCC1=C(C2=C(C3=NC(=CC4=C(C(=C([N-]4)C(=C5C(=C(C(=N5)C=C1[N-]2)CC)C)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C)CC)C(=C3C)CC)C7=CC=C(C=C7)C#CC8=CC=C(C=C8)C#CC9=CC=CC=C9)C.[Au+3]

DOS

IR

Vibrations