iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

C42H47FeN10Ru+2 — CID 16683892

About iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (PubChem CID 16683892) has the molecular formula C42H47FeN10Ru+2 and a molecular weight of 848.82 g/mol. Its IUPAC name is iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+).

Molecular Properties

• Compound Name: iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
• PubChem CID: 16683892
• Molecular Formula: C42H47FeN10Ru+2
• Molecular Weight: 848.82 g/mol
• Exact Mass: 849.24
• IUPAC Name: iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
• SMILES: Cc1ccnc(-c2cc(CN3CCC[N-]CC[N-]CCC[N-]CC3)ccn2)c1.[Fe+3].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C22H31N6.2C10H8N2.Fe.Ru/c1-19-4-9-26-21(16-19)22-17-20(5-10-27-22)18-28-14-3-8-24-12-11-23-6-2-7-25-13-15-28;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h4-5,9-10,16-17H,2-3,6-8,11-15,18H2,1H3;2*1-8H;;/q-3;;;+3;+2
• InChIKey: KJDZQGYYNCINOO-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 122.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.82
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?

The IUPAC name of iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (CID 16683892) is iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+).

What is the SMILES notation for iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?

The canonical SMILES for iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is Cc1ccnc(-c2cc(CN3CCC[N-]CC[N-]CCC[N-]CC3)ccn2)c1.[Fe+3].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?

The InChIKey is KJDZQGYYNCINOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6.2C10H8N2.Fe.Ru/c1-19-4-9-26-21(16-19)22-17-20(5-10-27-22)18-28-14-3-8-24-12-11-23-6-2-7-25-13-15-28;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h4-5,9-10,16-17H,2-3,6-8,11-15,18H2,1H3;2*1-8H;;/q-3;;;+3;+2.

What are the key properties of iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?

iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) has a molecular weight of 848.82 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iron(3+);1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]-1-aza-4,8,11-triazanidacyclotetradecane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is sourced from PubChem (CID 16683892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).