bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate

C126H114Cl4Fe2N12O28 — CID 53481956

About bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate

bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate (PubChem CID 53481956) has the molecular formula C126H114Cl4Fe2N12O28 and a molecular weight of 2497.86 g/mol. Its IUPAC name is bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate.

Molecular Properties

• Compound Name: bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate
• PubChem CID: 53481956
• Molecular Formula: C126H114Cl4Fe2N12O28
• Molecular Weight: 2497.86 g/mol
• Exact Mass: 2494.53
• IUPAC Name: bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate
• SMILES: C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/3C42H38N4O4.4ClHO4.2Fe/c3*1-3-23-49-39-21-19-37(43-27-39)25-45-41(35-11-7-5-8-12-35)31-47-29-33-15-17-34(18-16-33)30-48-32-42(36-13-9-6-10-14-36)46-26-38-20-22-40(28-44-38)50-24-4-2;4*2-1(3,4)5;;/h3*1-2,5-22,25-28,41-42H,23-24,29-32H2;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b3*45-25+,46-26+;;;;;;/t3*41-,42-;;;;;;/m000....../s1
• InChIKey: DTKNHYDMIHZNIN-KVGNHRPASA-J
• XLogP: 2.73
• TPSA: 631.22 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 54
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2497.86
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate?

The IUPAC name of bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate (CID 53481956) is bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate.

What is the SMILES notation for bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate?

The canonical SMILES for bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate is C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.C#CCOc1ccc(/C=N/[C@@H](COCc2ccc(COC[C@H](/N=C/c3ccc(OCC#C)cn3)c3ccccc3)cc2)c2ccccc2)nc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate?

The InChIKey is DTKNHYDMIHZNIN-KVGNHRPASA-J. The full InChI is InChI=1S/3C42H38N4O4.4ClHO4.2Fe/c3*1-3-23-49-39-21-19-37(43-27-39)25-45-41(35-11-7-5-8-12-35)31-47-29-33-15-17-34(18-16-33)30-48-32-42(36-13-9-6-10-14-36)46-26-38-20-22-40(28-44-38)50-24-4-2;4*2-1(3,4)5;;/h3*1-2,5-22,25-28,41-42H,23-24,29-32H2;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b3*45-25+,46-26+;;;;;;/t3*41-,42-;;;;;;/m000....../s1.

What are the key properties of bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate?

bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate has a molecular weight of 2497.86 g/mol, XLogP of 2.73, 54 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate is sourced from PubChem (CID 53481956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).