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

C75H66Cl4Fe2N12O3 — CID 75731942

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

bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride (PubChem CID 75731942) has the molecular formula C75H66Cl4Fe2N12O3 and a molecular weight of 1436.94 g/mol. Its IUPAC name is bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride.

Molecular Properties

• Compound Name: bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride
• PubChem CID: 75731942
• Molecular Formula: C75H66Cl4Fe2N12O3
• Molecular Weight: 1436.94 g/mol
• Exact Mass: 1434.28
• IUPAC Name: bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride
• SMILES: C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C25H22N4O.4ClH.2Fe/c3*1-2-8-21(9-3-1)25(29-17-22-10-4-6-14-26-22)19-30-18-20-12-13-24(28-16-20)23-11-5-7-15-27-23;;;;;;/h3*1-17,25H,18-19H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*29-17+;;;;;;/t3*25-;;;;;;/m000....../s1
• InChIKey: PDUFHKQVAMNGKE-IDZIQOTBSA-J
• XLogP: 2.76
• TPSA: 180.78 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.94
LogP ≤ 5	2.76
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-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride?

The IUPAC name of bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride (CID 75731942) is bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride.

What is the SMILES notation for bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride?

The canonical SMILES for bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride is C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(-c2ccccn2)nc1)c1ccccc1)\c1ccccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

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

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

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

bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride has a molecular weight of 1436.94 g/mol, XLogP of 2.76, 24 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-[(1R)-1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride is sourced from PubChem (CID 75731942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).