dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine

C24H31Cl2FeN3 — CID 18718503

IUPACdichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine
SMILESCC(/C=N\C/C(C)=N/c1c(C)cc(C)cc1C)=N\c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C24H31N3.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)26-21(7)13-25-14-22(8)27-24-19(5)11-16(2)12-20(24)6;;;/h9-13H,14H2,1-8H3;2*1H;/q;;;+2/p-2/b25-13-,26-21+,27-22+;;;
InChIKeyQWJCWCOFXOXQKI-NPBVNAEISA-L
MW488.28 g/mol
LogP7.87
Rot. Bonds5

About dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine

dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine (PubChem CID 18718503) has the molecular formula C24H31Cl2FeN3 and a molecular weight of 488.28 g/mol. Its IUPAC name is dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine
PubChem CID18718503
Molecular FormulaC24H31Cl2FeN3
Molecular Weight488.28 g/mol
Exact Mass487.12
IUPAC Namedichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine
SMILESCC(/C=N\C/C(C)=N/c1c(C)cc(C)cc1C)=N\c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C24H31N3.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)26-21(7)13-25-14-22(8)27-24-19(5)11-16(2)12-20(24)6;;;/h9-13H,14H2,1-8H3;2*1H;/q;;;+2/p-2/b25-13-,26-21+,27-22+;;;
InChIKeyQWJCWCOFXOXQKI-NPBVNAEISA-L
XLogP7.87
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.28
LogP ≤ 57.87
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-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine?
The IUPAC name of dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine (CID 18718503) is dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine.
What is the SMILES notation for dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine?
The canonical SMILES for dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine is CC(/C=N\C/C(C)=N/c1c(C)cc(C)cc1C)=N\c1c(C)cc(C)cc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine?
The InChIKey is QWJCWCOFXOXQKI-NPBVNAEISA-L. The full InChI is InChI=1S/C24H31N3.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)26-21(7)13-25-14-22(8)27-24-19(5)11-16(2)12-20(24)6;;;/h9-13H,14H2,1-8H3;2*1H;/q;;;+2/p-2/b25-13-,26-21+,27-22+;;;.
What are the key properties of dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine?
dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine has a molecular weight of 488.28 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine is sourced from PubChem (CID 18718503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).