bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron

C40H42FeN10O12 — CID 135983866

About bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron

bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron (PubChem CID 135983866) has the molecular formula C40H42FeN10O12 and a molecular weight of 910.68 g/mol. Its IUPAC name is bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron.

Molecular Properties

• Compound Name: bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron
• PubChem CID: 135983866
• Molecular Formula: C40H42FeN10O12
• Molecular Weight: 910.68 g/mol
• Exact Mass: 910.23
• IUPAC Name: bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron
• SMILES: CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N\C1=C(O)OC2(CCCCC2)OC1=O.[Fe]
• InChI: InChI=1S/2C20H21N5O6.Fe/c2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;/h2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;/b24-23+;24-23-
• InChIKey: UMPSCMMURVTXFS-QFMGKEMUSA-N
• XLogP: 6.97
• TPSA: 274.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron?

The IUPAC name of bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron (CID 135983866) is bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron.

What is the SMILES notation for bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron?

The canonical SMILES for bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N\C1=C(O)OC2(CCCCC2)OC1=O.[Fe].

What is the InChIKey of bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron?

The InChIKey is UMPSCMMURVTXFS-QFMGKEMUSA-N. The full InChI is InChI=1S/2C20H21N5O6.Fe/c2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;/h2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;/b24-23+;24-23-;.

What are the key properties of bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron?

bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron has a molecular weight of 910.68 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron is sourced from PubChem (CID 135983866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).