Geometry & MOs
Info
ID: |
394162 |
PubChem CID: |
135022439 |
Reduced: |
OI2S2N3C38H40 (1) |
Stoich.: |
AB2C2D3E38F40 (1) |
Weight, g/mol: |
646.092895 |
ΔHf, kcal/mol: |
99.59 |
Dipole, Da: |
5.41 |
IP(EA), eV: |
0.0(0.0) |
Spin(Sz, S2): |
0.500000, 1.780946 |
Charge, e: |
1 |
Chem-info
IUPAC name:
3-hydroxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)-[3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobuta-1,3-dien-1-olate