bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)

C52H68FeN18O4 — CID 59863538

About bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)

bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+) (PubChem CID 59863538) has the molecular formula C52H68FeN18O4 and a molecular weight of 1065.08 g/mol. Its IUPAC name is bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+).

Molecular Properties

• Compound Name: bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)
• PubChem CID: 59863538
• Molecular Formula: C52H68FeN18O4
• Molecular Weight: 1065.08 g/mol
• Exact Mass: 1064.50
• IUPAC Name: bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)
• SMILES: CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)nn12.CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)nn12.[Fe+2]
• InChI: InChI=1S/2C26H35N9O2.Fe/c2*1-7-10-13-17(8-2)22-30-32-24-20(21(26(4,5)6)33-35(22)24)29-31-23-18(25(36)37-9-3)16-28-34(23)19-14-11-12-15-27-19;/h2*11-12,14-17H,7-10,13H2,1-6H3,(H,28,31,32,33,36);/q;;+2/p-2
• InChIKey: UXQYUOHRMBCYIO-UHFFFAOYSA-L
• XLogP: 11.68
• TPSA: 252.04 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.08
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)?

The IUPAC name of bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+) (CID 59863538) is bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+).

What is the SMILES notation for bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)?

The canonical SMILES for bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+) is CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)nn12.CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)nn12.[Fe+2].

What is the InChIKey of bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)?

The InChIKey is UXQYUOHRMBCYIO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H35N9O2.Fe/c2*1-7-10-13-17(8-2)22-30-32-24-20(21(26(4,5)6)33-35(22)24)29-31-23-18(25(36)37-9-3)16-28-34(23)19-14-11-12-15-27-19;/h2*11-12,14-17H,7-10,13H2,1-6H3,(H,28,31,32,33,36);/q;;+2/p-2.

What are the key properties of bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+)?

bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+) has a molecular weight of 1065.08 g/mol, XLogP of 11.68, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron(2+) is sourced from PubChem (CID 59863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).