bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate

C72H68Cl4Fe2N12O20 — CID 139145872

About bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate

bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate (PubChem CID 139145872) has the molecular formula C72H68Cl4Fe2N12O20 and a molecular weight of 1674.90 g/mol. Its IUPAC name is bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate.

Molecular Properties

• Compound Name: bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate
• PubChem CID: 139145872
• Molecular Formula: C72H68Cl4Fe2N12O20
• Molecular Weight: 1674.90 g/mol
• Exact Mass: 1672.21
• IUPAC Name: bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.[Fe+2].[Fe+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/4C15H11N3.2C6H2Cl2O4.2Fe.12H2O/c4*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*7-1-3(9)5(11)2(8)6(12)4(1)10;;;;;;;;;;;;;;/h4*1-11H;2*9,12H;;;12*1H2/q;;;;;;2*+2;;;;;;;;;;;;/p-4
• InChIKey: QVWJRJIRCZTTQO-UHFFFAOYSA-J
• XLogP: 0.44
• TPSA: 693.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1674.90
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate?

The IUPAC name of bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate (CID 139145872) is bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate.

What is the SMILES notation for bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate?

The canonical SMILES for bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.[Fe+2].[Fe+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate?

The InChIKey is QVWJRJIRCZTTQO-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H11N3.2C6H2Cl2O4.2Fe.12H2O/c4*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*7-1-3(9)5(11)2(8)6(12)4(1)10;;;;;;;;;;;;;;/h4*1-11H;2*9,12H;;;12*1H2/q;;;;;;2*+2;;;;;;;;;;;;/p-4.

What are the key properties of bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate?

bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate has a molecular weight of 1674.90 g/mol, XLogP of 0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));dodecahydrate is sourced from PubChem (CID 139145872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).