dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine

C22H27Cl2FeN3 — CID 18718487

IUPACdichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine
SMILESCC(/C=N\C/C(C)=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C22H27N3.2ClH.Fe/c1-15-9-7-10-16(2)21(15)24-19(5)13-23-14-20(6)25-22-17(3)11-8-12-18(22)4;;;/h7-13H,14H2,1-6H3;2*1H;/q;;;+2/p-2/b23-13-,24-19+,25-20+;;;
InChIKeyZKORBQSKJGLXCB-ARSXCNOASA-L
MW460.23 g/mol
LogP7.25
Rot. Bonds5

About dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine

dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine (PubChem CID 18718487) has the molecular formula C22H27Cl2FeN3 and a molecular weight of 460.23 g/mol. Its IUPAC name is dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine
PubChem CID18718487
Molecular FormulaC22H27Cl2FeN3
Molecular Weight460.23 g/mol
Exact Mass459.09
IUPAC Namedichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine
SMILESCC(/C=N\C/C(C)=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C22H27N3.2ClH.Fe/c1-15-9-7-10-16(2)21(15)24-19(5)13-23-14-20(6)25-22-17(3)11-8-12-18(22)4;;;/h7-13H,14H2,1-6H3;2*1H;/q;;;+2/p-2/b23-13-,24-19+,25-20+;;;
InChIKeyZKORBQSKJGLXCB-ARSXCNOASA-L
XLogP7.25
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.23
LogP ≤ 57.25
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 dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine?
The IUPAC name of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine (CID 18718487) is dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine.
What is the SMILES notation for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine?
The canonical SMILES for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine is CC(/C=N\C/C(C)=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine?
The InChIKey is ZKORBQSKJGLXCB-ARSXCNOASA-L. The full InChI is InChI=1S/C22H27N3.2ClH.Fe/c1-15-9-7-10-16(2)21(15)24-19(5)13-23-14-20(6)25-22-17(3)11-8-12-18(22)4;;;/h7-13H,14H2,1-6H3;2*1H;/q;;;+2/p-2/b23-13-,24-19+,25-20+;;;.
What are the key properties of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine?
dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine has a molecular weight of 460.23 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine is sourced from PubChem (CID 18718487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).