1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride

C25H26Cl4FeN3 — CID 70012820

IUPAC1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
SMILESCc1cc(C)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C25H26ClN3.3ClH.Fe/c1-15-7-17(3)24(18(4)8-15)27-13-22-11-21(26)12-23(29-22)14-28-25-19(5)9-16(2)10-20(25)6;;;;/h7-14H,1-6H3;3*1H;/q;;;;+3/p-3/b27-13+,28-14+;;;;
InChIKeyUADYMWWXANRZLB-UYMWVUMDSA-K
MW566.16 g/mol
LogP-1.90
Rot. Bonds4

About 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride

1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride (PubChem CID 70012820) has the molecular formula C25H26Cl4FeN3 and a molecular weight of 566.16 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
PubChem CID70012820
Molecular FormulaC25H26Cl4FeN3
Molecular Weight566.16 g/mol
Exact Mass564.02
IUPAC Name1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
SMILESCc1cc(C)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C25H26ClN3.3ClH.Fe/c1-15-7-17(3)24(18(4)8-15)27-13-22-11-21(26)12-23(29-22)14-28-25-19(5)9-16(2)10-20(25)6;;;;/h7-14H,1-6H3;3*1H;/q;;;;+3/p-3/b27-13+,28-14+;;;;
InChIKeyUADYMWWXANRZLB-UYMWVUMDSA-K
XLogP-1.90
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.16
LogP ≤ 5-1.90
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-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride?
The IUPAC name of 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride (CID 70012820) is 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride.
What is the SMILES notation for 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride?
The canonical SMILES for 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride is Cc1cc(C)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride?
The InChIKey is UADYMWWXANRZLB-UYMWVUMDSA-K. The full InChI is InChI=1S/C25H26ClN3.3ClH.Fe/c1-15-7-17(3)24(18(4)8-15)27-13-22-11-21(26)12-23(29-22)14-28-25-19(5)9-16(2)10-20(25)6;;;;/h7-14H,1-6H3;3*1H;/q;;;;+3/p-3/b27-13+,28-14+;;;;.
What are the key properties of 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride?
1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride has a molecular weight of 566.16 g/mol, XLogP of -1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride is sourced from PubChem (CID 70012820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).