bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride

C78H72Cl4Fe2N12O6 — CID 75731949

About bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride

bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (PubChem CID 75731949) has the molecular formula C78H72Cl4Fe2N12O6 and a molecular weight of 1527.01 g/mol. Its IUPAC name is bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride.

Molecular Properties

• Compound Name: bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• PubChem CID: 75731949
• Molecular Formula: C78H72Cl4Fe2N12O6
• Molecular Weight: 1527.01 g/mol
• Exact Mass: 1524.32
• IUPAC Name: bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• SMILES: COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C26H24N4O2.4ClH.2Fe/c3*1-19(21-7-10-23(31-2)11-8-21)28-16-22-9-12-24(17-29-22)32-18-20-6-13-26(30-15-20)25-5-3-4-14-27-25;;;;;;/h3*3-17,19H,18H2,1-2H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*28-16+;;;;;;/t3*19-;;;;;;/m000....../s1
• InChIKey: MQLLHXQIMBTVMN-VOEQYXFPSA-J
• XLogP: 3.93
• TPSA: 208.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.01
LogP ≤ 5	3.93
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(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

The IUPAC name of bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (CID 75731949) is bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride.

What is the SMILES notation for bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

The canonical SMILES for bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.COc1ccc([C@H](C)/N=C/c2ccc(OCc3ccc(-c4ccccn4)nc3)cn2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

What is the InChIKey of bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

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

What are the key properties of bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride has a molecular weight of 1527.01 g/mol, XLogP of 3.93, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tris(N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is sourced from PubChem (CID 75731949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).