1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride

C33H42Cl4FeN3 — CID 173244998

IUPAC1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride
SMILESCCc1cc(CC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CC)cc(CC)cc3CC)n2)c(CC)c1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C33H42ClN3.3ClH.Fe/c1-9-23-15-25(11-3)32(26(12-4)16-23)35-21(7)30-19-29(34)20-31(37-30)22(8)36-33-27(13-5)17-24(10-2)18-28(33)14-6;;;;/h15-20H,9-14H2,1-8H3;3*1H;/q;;;;+3/p-3/b35-21+,36-22+;;;;
InChIKeyFQOXGASVDHXJCA-DTIOXJONSA-K
MW678.38 g/mol
LogP0.40
Rot. Bonds10

About 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride

1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride (PubChem CID 173244998) has the molecular formula C33H42Cl4FeN3 and a molecular weight of 678.38 g/mol. Its IUPAC name is 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride
PubChem CID173244998
Molecular FormulaC33H42Cl4FeN3
Molecular Weight678.38 g/mol
Exact Mass676.15
IUPAC Name1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride
SMILESCCc1cc(CC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CC)cc(CC)cc3CC)n2)c(CC)c1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C33H42ClN3.3ClH.Fe/c1-9-23-15-25(11-3)32(26(12-4)16-23)35-21(7)30-19-29(34)20-31(37-30)22(8)36-33-27(13-5)17-24(10-2)18-28(33)14-6;;;;/h15-20H,9-14H2,1-8H3;3*1H;/q;;;;+3/p-3/b35-21+,36-22+;;;;
InChIKeyFQOXGASVDHXJCA-DTIOXJONSA-K
XLogP0.40
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.38
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride?
The IUPAC name of 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) is 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride.
What is the SMILES notation for 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride?
The canonical SMILES for 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride is CCc1cc(CC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CC)cc(CC)cc3CC)n2)c(CC)c1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride?
The InChIKey is FQOXGASVDHXJCA-DTIOXJONSA-K. The full InChI is InChI=1S/C33H42ClN3.3ClH.Fe/c1-9-23-15-25(11-3)32(26(12-4)16-23)35-21(7)30-19-29(34)20-31(37-30)22(8)36-33-27(13-5)17-24(10-2)18-28(33)14-6;;;;/h15-20H,9-14H2,1-8H3;3*1H;/q;;;;+3/p-3/b35-21+,36-22+;;;;.
What are the key properties of 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride?
1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride has a molecular weight of 678.38 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[C-methyl-N-(2,4,6-triethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-triethylphenyl)ethanimine;iron(3+);trichloride is sourced from PubChem (CID 173244998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).