Geometry & MOs

Info

ID:

52689

PubChem CID:

12015698

Reduced:

BaCl2N3O12H33C35 (1)

Stoich.:

AB2C3D12E33F35 (1)

Weight, g/mol:

559.247107

ΔHf, kcal/mol:

-434.36

Dipole, Da:

8.83

IP(EA), eV:

 -8.57(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2-dimethyl-18-phenyl-15,21,33,34-tetraoxa-8,18,28-triazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=C(O2)C=NC3=CC=CC=C3OCCN(CCOC4=CC=CC=C4N=CC5=CC=C1O5)C6=CC=CC=C6)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Ba+2]

DOS

IR

Vibrations