Geometry & MOs

Info

ID:

193354

PubChem CID:

78379731

Reduced:

PN3O7C9H12 (1)

Stoich.:

AB3C7D9E12 (1)

Weight, g/mol:

954.21861

ΔHf, kcal/mol:

-279.36

Dipole, Da:

12.14

IP(EA), eV:

 -9.96(-2.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

32-oxo-7,27-bis(2,4,6-trimethylphenyl)-9,29,43-triaza-46-azanidaundecacyclo[31.7.1.13,6.18,11.113,17.123,26.128,31.02,30.010,22.037,41.021,44]hexatetraconta-1(40),2,4,6,8(45),9,11,13,15,17(44),18,20,22,24,26(43),27,29,31(42),33,35,37(41),38-docosaen-12-olate;palladium(2+)

Drug info:

PubChemData

Smile

C1C2C(C(C(O2)[NH+]3C=CC(=NC3=O)N)OP(=O)(O1)[O-])O

DOS

IR

Vibrations