1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride

C39H54Cl4FeN3 — CID 173245007

IUPAC1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C39H54ClN3.3ClH.Fe/c1-9-13-17-31-21-27(5)22-32(18-14-10-2)38(31)41-29(7)36-25-35(40)26-37(43-36)30(8)42-39-33(19-15-11-3)23-28(6)24-34(39)20-16-12-4;;;;/h21-26H,9-20H2,1-8H3;3*1H;/q;;;;+3/p-3/b41-29+,42-30+;;;;
InChIKeyXTWGSZQYKPZWNB-AFIWZOHPSA-K
MW762.54 g/mol
LogP3.01
Rot. Bonds16

About 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride

1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride (PubChem CID 173245007) has the molecular formula C39H54Cl4FeN3 and a molecular weight of 762.54 g/mol. Its IUPAC name is 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride
PubChem CID173245007
Molecular FormulaC39H54Cl4FeN3
Molecular Weight762.54 g/mol
Exact Mass760.24
IUPAC Name1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C39H54ClN3.3ClH.Fe/c1-9-13-17-31-21-27(5)22-32(18-14-10-2)38(31)41-29(7)36-25-35(40)26-37(43-36)30(8)42-39-33(19-15-11-3)23-28(6)24-34(39)20-16-12-4;;;;/h21-26H,9-20H2,1-8H3;3*1H;/q;;;;+3/p-3/b41-29+,42-30+;;;;
InChIKeyXTWGSZQYKPZWNB-AFIWZOHPSA-K
XLogP3.01
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride
CID 173243597
1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride
CID 173243533
1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride
CID 173245280
1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride
CID 173243421
1-[4-chloro-6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;cobalt(2+);dichloride
CID 173242783
1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride
CID 173244998
N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride
CID 173243133
N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
CID 173243561
N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride
CID 173243949
cobalt(3+);N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;trichloride
CID 173244594
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride
CID 70015315
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
CID 173243871

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride?
The IUPAC name of 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride (CID 173245007) is 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride.
What is the SMILES notation for 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride?
The canonical SMILES for 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride is CCCCc1cc(C)cc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride?
The InChIKey is XTWGSZQYKPZWNB-AFIWZOHPSA-K. The full InChI is InChI=1S/C39H54ClN3.3ClH.Fe/c1-9-13-17-31-21-27(5)22-32(18-14-10-2)38(31)41-29(7)36-25-35(40)26-37(43-36)30(8)42-39-33(19-15-11-3)23-28(6)24-34(39)20-16-12-4;;;;/h21-26H,9-20H2,1-8H3;3*1H;/q;;;;+3/p-3/b41-29+,42-30+;;;;.
What are the key properties of 1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride?
1-[4-chloro-6-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride has a molecular weight of 762.54 g/mol, XLogP of 3.01, 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-[N-(2,6-dibutyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)ethanimine;iron(3+);trichloride is sourced from PubChem (CID 173245007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).