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

C75H66Cl4Fe2N12O3 — CID 75731941

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

bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (PubChem CID 75731941) has the molecular formula C75H66Cl4Fe2N12O3 and a molecular weight of 1436.94 g/mol. Its IUPAC name is bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride.

Molecular Properties

• Compound Name: bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• PubChem CID: 75731941
• Molecular Formula: C75H66Cl4Fe2N12O3
• Molecular Weight: 1436.94 g/mol
• Exact Mass: 1434.28
• IUPAC Name: bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• SMILES: C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C25H22N4O.4ClH.2Fe/c3*1-19(21-7-3-2-4-8-21)27-16-22-11-12-23(17-28-22)30-18-20-10-13-25(29-15-20)24-9-5-6-14-26-24;;;;;;/h3*2-17,19H,18H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*27-16+;;;;;;/t3*19-;;;;;;/m000....../s1
• InChIKey: MBSYKWGGXJIOGG-ZNTGDBEYSA-J
• XLogP: 3.90
• TPSA: 180.78 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.94
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

The IUPAC name of bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (CID 75731941) is bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-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-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

The canonical SMILES for bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

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

The InChIKey is MBSYKWGGXJIOGG-ZNTGDBEYSA-J. The full InChI is InChI=1S/3C25H22N4O.4ClH.2Fe/c3*1-19(21-7-3-2-4-8-21)27-16-22-11-12-23(17-28-22)30-18-20-10-13-25(29-15-20)24-9-5-6-14-26-24;;;;;;/h3*2-17,19H,18H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*27-16+;;;;;;/t3*19-;;;;;;/m000....../s1.

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

bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride has a molecular weight of 1436.94 g/mol, XLogP of 3.90, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tris(N-[(1S)-1-phenylethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is sourced from PubChem (CID 75731941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).