1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride

C37H50Cl3FeN3 — CID 70015315

About 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride

1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride (PubChem CID 70015315) has the molecular formula C37H50Cl3FeN3 and a molecular weight of 699.03 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride
• PubChem CID: 70015315
• Molecular Formula: C37H50Cl3FeN3
• Molecular Weight: 699.03 g/mol
• Exact Mass: 697.24
• IUPAC Name: 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride
• SMILES: CCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C37H50ClN3.2ClH.Fe/c1-7-11-15-29-19-27(5)20-30(16-12-8-2)36(29)39-25-34-23-33(38)24-35(41-34)26-40-37-31(17-13-9-3)21-28(6)22-32(37)18-14-10-4;;;/h19-26H,7-18H2,1-6H3;2*1H;/q;;;+2/p-2/b39-25+,40-26+
• InChIKey: OCBWZMMSWNETRO-MAWIZZJSSA-L
• XLogP: 5.23
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride?

The IUPAC name of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride (CID 70015315) is 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride.

What is the SMILES notation for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride?

The canonical SMILES for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride is CCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride?

The InChIKey is OCBWZMMSWNETRO-MAWIZZJSSA-L. The full InChI is InChI=1S/C37H50ClN3.2ClH.Fe/c1-7-11-15-29-19-27(5)20-30(16-12-8-2)36(29)39-25-34-23-33(38)24-35(41-34)26-40-37-31(17-13-9-3)21-28(6)22-32(37)18-14-10-4;;;/h19-26H,7-18H2,1-6H3;2*1H;/q;;;+2/p-2/b39-25+,40-26+;;;.

What are the key properties of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride?

1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride has a molecular weight of 699.03 g/mol, XLogP of 5.23, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride is sourced from PubChem (CID 70015315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).