1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride

C44H40Cl2FeN2P2 — CID 173187520

About 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride

1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride (PubChem CID 173187520) has the molecular formula C44H40Cl2FeN2P2 and a molecular weight of 785.52 g/mol. Its IUPAC name is 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride.

Molecular Properties

• Compound Name: 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride
• PubChem CID: 173187520
• Molecular Formula: C44H40Cl2FeN2P2
• Molecular Weight: 785.52 g/mol
• Exact Mass: 784.14
• IUPAC Name: 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride
• SMILES: C(=N\[C@@H]1CCCC[C@H]1/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C44H40N2P2.2ClH.Fe/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40;;;/h1-14,17-28,31-34,41-42H,15-16,29-30H2;2*1H;/q;;;+2/p-2/b45-33-,46-34-;;;/t41-,42-;;;/m1.../s1
• InChIKey: PHUNSOJBMKONRZ-GPFZKDMDSA-L
• XLogP: 2.06
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.52
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride?

The IUPAC name of 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride (CID 173187520) is 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride.

What is the SMILES notation for 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride?

The canonical SMILES for 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride is C(=N\[C@@H]1CCCC[C@H]1/N=C\c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride?

The InChIKey is PHUNSOJBMKONRZ-GPFZKDMDSA-L. The full InChI is InChI=1S/C44H40N2P2.2ClH.Fe/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40;;;/h1-14,17-28,31-34,41-42H,15-16,29-30H2;2*1H;/q;;;+2/p-2/b45-33-,46-34-;;;/t41-,42-;;;/m1.../s1.

What are the key properties of 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride?

1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride has a molecular weight of 785.52 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride is sourced from PubChem (CID 173187520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).