bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide

C38H54Fe2N12S2 — CID 139132231

About bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide

bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide (PubChem CID 139132231) has the molecular formula C38H54Fe2N12S2 and a molecular weight of 854.76 g/mol. Its IUPAC name is bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide.

Molecular Properties

• Compound Name: bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide
• PubChem CID: 139132231
• Molecular Formula: C38H54Fe2N12S2
• Molecular Weight: 854.76 g/mol
• Exact Mass: 854.27
• IUPAC Name: bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide
• SMILES: CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[Fe+3].[Fe+3].[S-2].[S-2].c1cc(-c2ncc[n-]2)nc(-c2ncc[n-]2)c1.c1cc(-c2ncc[n-]2)nc(-c2ncc[n-]2)c1
• InChI: InChI=1S/2C11H7N5.2C8H20N.2Fe.2S/c2*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;2*1-5-9(6-2,7-3)8-4;;;;/h2*1-7H;2*5-8H2,1-4H3;;;;/q2*-2;2*+1;2*+3;2*-2
• InChIKey: BJJBBWKLJCHXJB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 133.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.76
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide?

The IUPAC name of bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide (CID 139132231) is bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide.

What is the SMILES notation for bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide?

The canonical SMILES for bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[Fe+3].[Fe+3].[S-2].[S-2].c1cc(-c2ncc[n-]2)nc(-c2ncc[n-]2)c1.c1cc(-c2ncc[n-]2)nc(-c2ncc[n-]2)c1.

What is the InChIKey of bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide?

The InChIKey is BJJBBWKLJCHXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7N5.2C8H20N.2Fe.2S/c2*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;2*1-5-9(6-2,7-3)8-4;;;;/h2*1-7H;2*5-8H2,1-4H3;;;;/q2*-2;2*+1;2*+3;2*-2.

What are the key properties of bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide?

bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide has a molecular weight of 854.76 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide is sourced from PubChem (CID 139132231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).