bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate

C57H49FeN9O15S3 — CID 139058078

About bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate

bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate (PubChem CID 139058078) has the molecular formula C57H49FeN9O15S3 and a molecular weight of 1252.11 g/mol. Its IUPAC name is bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate.

Molecular Properties

• Compound Name: bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate
• PubChem CID: 139058078
• Molecular Formula: C57H49FeN9O15S3
• Molecular Weight: 1252.11 g/mol
• Exact Mass: 1251.19
• IUPAC Name: bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate
• SMILES: O.O.O.O.O.O.O=C1NS(=O)(=O)c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/3C12H8N2.3C7H5NO3S.Fe.6H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;/h3*1-8H;3*1-4H,(H,8,9);;6*1H2/q;;;;;;+2;;;;;;/p-2
• InChIKey: JTYGZCBLMINRIU-UHFFFAOYSA-L
• XLogP: 2.51
• TPSA: 468.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.11
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate?

The IUPAC name of bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate (CID 139058078) is bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate.

What is the SMILES notation for bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate?

The canonical SMILES for bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate is O.O.O.O.O.O.O=C1NS(=O)(=O)c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate?

The InChIKey is JTYGZCBLMINRIU-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.3C7H5NO3S.Fe.6H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;/h3*1-8H;3*1-4H,(H,8,9);;6*1H2/q;;;;;;+2;;;;;;/p-2.

What are the key properties of bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate?

bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate has a molecular weight of 1252.11 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139058078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).