Geometry & MOs

Info

ID:

192469

PubChem CID:

78272734

Reduced:

OS2N5C22H23 (1)

Stoich.:

AB2C5D22E23 (1)

Weight, g/mol:

479.146778

ΔHf, kcal/mol:

103.87

Dipole, Da:

2.24

IP(EA), eV:

 -8.73(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

17-(2-methoxyphenyl)-15-methyl-13-(4-nitrophenyl)-8,11,13,14-tetraza-1-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,10,12(16),14-heptaen-9-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=NC(=O)C4C(=N3)C=CS4

DOS

IR

Vibrations