dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine

C22H27Cl2FeN3 — CID 18718479

IUPACdichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine
SMILESCc1cc(C)c(/N=C/C=N\C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C22H27N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h7,9-14H,8H2,1-6H3;2*1H;/q;;;+2/p-2/b23-7-,24-9+,25-10+;;;
InChIKeyPHZVUOZPGJHLDI-LSHNYULHSA-L
MW460.23 g/mol
LogP7.09
Rot. Bonds5

About dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine

dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine (PubChem CID 18718479) has the molecular formula C22H27Cl2FeN3 and a molecular weight of 460.23 g/mol. Its IUPAC name is dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine
PubChem CID18718479
Molecular FormulaC22H27Cl2FeN3
Molecular Weight460.23 g/mol
Exact Mass459.09
IUPAC Namedichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine
SMILESCc1cc(C)c(/N=C/C=N\C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C22H27N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h7,9-14H,8H2,1-6H3;2*1H;/q;;;+2/p-2/b23-7-,24-9+,25-10+;;;
InChIKeyPHZVUOZPGJHLDI-LSHNYULHSA-L
XLogP7.09
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 ≤ 57.09
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;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine?
The IUPAC name of dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine (CID 18718479) is dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine.
What is the SMILES notation for dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine?
The canonical SMILES for dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine is Cc1cc(C)c(/N=C/C=N\C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine?
The InChIKey is PHZVUOZPGJHLDI-LSHNYULHSA-L. The full InChI is InChI=1S/C22H27N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h7,9-14H,8H2,1-6H3;2*1H;/q;;;+2/p-2/b23-7-,24-9+,25-10+;;;.
What are the key properties of dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine?
dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine has a molecular weight of 460.23 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine is sourced from PubChem (CID 18718479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).