2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride

C15H17Cl3FeN5 — CID 70014528

IUPAC2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride
SMILESCC1=NC(c2cccc(C3=NC(C)C(C)=N3)n2)=NC1C.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C15H17N5.3ClH.Fe/c1-8-9(2)17-14(16-8)12-6-5-7-13(20-12)15-18-10(3)11(4)19-15;;;;/h5-8,10H,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyMHJGVJFIQLJNET-UHFFFAOYSA-K
MW429.54 g/mol
LogP-6.69
Rot. Bonds2

About 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride

2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride (PubChem CID 70014528) has the molecular formula C15H17Cl3FeN5 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride.

Molecular Properties

Compound Name2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride
PubChem CID70014528
Molecular FormulaC15H17Cl3FeN5
Molecular Weight429.54 g/mol
Exact Mass427.99
IUPAC Name2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride
SMILESCC1=NC(c2cccc(C3=NC(C)C(C)=N3)n2)=NC1C.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C15H17N5.3ClH.Fe/c1-8-9(2)17-14(16-8)12-6-5-7-13(20-12)15-18-10(3)11(4)19-15;;;;/h5-8,10H,1-4H3;3*1H;/q;;;;+3/p-3
InChIKeyMHJGVJFIQLJNET-UHFFFAOYSA-K
XLogP-6.69
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 5-6.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride?
The IUPAC name of 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride (CID 70014528) is 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride.
What is the SMILES notation for 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride?
The canonical SMILES for 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride is CC1=NC(c2cccc(C3=NC(C)C(C)=N3)n2)=NC1C.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride?
The InChIKey is MHJGVJFIQLJNET-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H17N5.3ClH.Fe/c1-8-9(2)17-14(16-8)12-6-5-7-13(20-12)15-18-10(3)11(4)19-15;;;;/h5-8,10H,1-4H3;3*1H;/q;;;;+3/p-3.
What are the key properties of 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride?
2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride has a molecular weight of 429.54 g/mol, XLogP of -6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;iron(3+);trichloride is sourced from PubChem (CID 70014528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).