bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride

C78H72Cl4Fe2N12O6 — CID 75731952

About bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride

bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride (PubChem CID 75731952) has the molecular formula C78H72Cl4Fe2N12O6 and a molecular weight of 1527.01 g/mol. Its IUPAC name is bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride.

Molecular Properties

• Compound Name: bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride
• PubChem CID: 75731952
• Molecular Formula: C78H72Cl4Fe2N12O6
• Molecular Weight: 1527.01 g/mol
• Exact Mass: 1524.32
• IUPAC Name: bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride
• SMILES: COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C26H24N4O2.4ClH.2Fe/c3*1-31-23-12-11-22(28-17-23)16-30-26(21-7-3-2-4-8-21)19-32-18-20-10-13-25(29-15-20)24-9-5-6-14-27-24;;;;;;/h3*2-17,26H,18-19H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*30-16+;;;;;;/t3*26-;;;;;;/m000....../s1
• InChIKey: XFIHSCCWTDLDKZ-BEBLPETOSA-J
• XLogP: 2.78
• TPSA: 208.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.01
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride?

The IUPAC name of bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride (CID 75731952) is bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride.

What is the SMILES notation for bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride?

The canonical SMILES for bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride is COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.COc1ccc(/C=N/[C@@H](COCc2ccc(-c3ccccn3)nc2)c2ccccc2)nc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

What is the InChIKey of bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride?

The InChIKey is XFIHSCCWTDLDKZ-BEBLPETOSA-J. The full InChI is InChI=1S/3C26H24N4O2.4ClH.2Fe/c3*1-31-23-12-11-22(28-17-23)16-30-26(21-7-3-2-4-8-21)19-32-18-20-10-13-25(29-15-20)24-9-5-6-14-27-24;;;;;;/h3*2-17,26H,18-19H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*30-16+;;;;;;/t3*26-;;;;;;/m000....../s1.

What are the key properties of bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride?

bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride has a molecular weight of 1527.01 g/mol, XLogP of 2.78, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tris(1-(5-methoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride is sourced from PubChem (CID 75731952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).