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

C75H63Cl4Fe2N15O9 — CID 75731927

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

bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (PubChem CID 75731927) has the molecular formula C75H63Cl4Fe2N15O9 and a molecular weight of 1571.93 g/mol. Its IUPAC name is bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride.

Molecular Properties

• Compound Name: bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• PubChem CID: 75731927
• Molecular Formula: C75H63Cl4Fe2N15O9
• Molecular Weight: 1571.93 g/mol
• Exact Mass: 1569.24
• IUPAC Name: bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride
• SMILES: C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C25H21N5O3.4ClH.2Fe/c3*1-18(20-6-9-22(10-7-20)30(31)32)27-15-21-8-11-23(16-28-21)33-17-19-5-12-25(29-14-19)24-4-2-3-13-26-24;;;;;;/h3*2-16,18H,17H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*27-15+;;;;;;/t3*18-;;;;;;/m111....../s1
• InChIKey: WGYJHYLLBNLUCP-XOXBZSBISA-J
• XLogP: 3.63
• TPSA: 310.20 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.93
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride (CID 75731927) is bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)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-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride?

The canonical SMILES for bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

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

The InChIKey is WGYJHYLLBNLUCP-XOXBZSBISA-J. The full InChI is InChI=1S/3C25H21N5O3.4ClH.2Fe/c3*1-18(20-6-9-22(10-7-20)30(31)32)27-15-21-8-11-23(16-28-21)33-17-19-5-12-25(29-14-19)24-4-2-3-13-26-24;;;;;;/h3*2-16,18H,17H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4/b3*27-15+;;;;;;/t3*18-;;;;;;/m111....../s1.

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

bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride has a molecular weight of 1571.93 g/mol, XLogP of 3.63, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetrachloride is sourced from PubChem (CID 75731927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).