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

C96H84Cl4Fe2N12O6 — CID 75731919

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

bis(iron(2+));tris(1-(5-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride (PubChem CID 75731919) has the molecular formula C96H84Cl4Fe2N12O6 and a molecular weight of 1755.31 g/mol. Its IUPAC name is bis(iron(2+));tris(1-(5-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride
• PubChem CID: 75731919
• Molecular Formula: C96H84Cl4Fe2N12O6
• Molecular Weight: 1755.31 g/mol
• Exact Mass: 1752.41
• IUPAC Name: bis(iron(2+));tris(1-(5-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride
• SMILES: C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C32H28N4O2.4ClH.2Fe/c3*1-3-9-25(10-4-1)23-38-29-16-15-28(34-21-29)20-36-32(27-11-5-2-6-12-27)24-37-22-26-14-17-31(35-19-26)30-13-7-8-18-33-30;;;;;;/h3*1-21,32H,22-24H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*36-20+;;;;;;/t3*32-;;;;;;/m000....../s1
• InChIKey: LLADGURCJPGRND-RWSHJFATSA-J
• XLogP: 7.49
• TPSA: 208.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.31
LogP ≤ 5	7.49
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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride (CID 75731919) is bis(iron(2+));tris(1-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride is C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccc(OCc2ccccc2)cn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

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

The InChIKey is LLADGURCJPGRND-RWSHJFATSA-J. The full InChI is InChI=1S/3C32H28N4O2.4ClH.2Fe/c3*1-3-9-25(10-4-1)23-38-29-16-15-28(34-21-29)20-36-32(27-11-5-2-6-12-27)24-37-22-26-14-17-31(35-19-26)30-13-7-8-18-33-30;;;;;;/h3*1-21,32H,22-24H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*36-20+;;;;;;/t3*32-;;;;;;/m000....../s1.

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

bis(iron(2+));tris(1-(5-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride has a molecular weight of 1755.31 g/mol, XLogP of 7.49, 33 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-phenylmethoxy-2-pyridinyl)-N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]methanimine);tetrachloride is sourced from PubChem (CID 75731919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).