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

C20H23Cl2FeN3 — CID 18718483

IUPACdichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine
SMILESCc1cccc(C)c1/N=C/C=N\C/C=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C20H23N3.2ClH.Fe/c1-15-7-5-8-16(2)19(15)22-13-11-21-12-14-23-20-17(3)9-6-10-18(20)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b21-11-,22-13+,23-14+;;;
InChIKeyQQQMOUCDPGUPQZ-ZLYDCKJZSA-L
MW432.18 g/mol
LogP6.47
Rot. Bonds5

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

dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine (PubChem CID 18718483) has the molecular formula C20H23Cl2FeN3 and a molecular weight of 432.18 g/mol. Its IUPAC name is dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine
PubChem CID18718483
Molecular FormulaC20H23Cl2FeN3
Molecular Weight432.18 g/mol
Exact Mass431.06
IUPAC Namedichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine
SMILESCc1cccc(C)c1/N=C/C=N\C/C=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C20H23N3.2ClH.Fe/c1-15-7-5-8-16(2)19(15)22-13-11-21-12-14-23-20-17(3)9-6-10-18(20)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b21-11-,22-13+,23-14+;;;
InChIKeyQQQMOUCDPGUPQZ-ZLYDCKJZSA-L
XLogP6.47
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 56.47
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'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine?
The IUPAC name of dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine (CID 18718483) is dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine.
What is the SMILES notation for dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine?
The canonical SMILES for dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine is Cc1cccc(C)c1/N=C/C=N\C/C=N/c1c(C)cccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine?
The InChIKey is QQQMOUCDPGUPQZ-ZLYDCKJZSA-L. The full InChI is InChI=1S/C20H23N3.2ClH.Fe/c1-15-7-5-8-16(2)19(15)22-13-11-21-12-14-23-20-17(3)9-6-10-18(20)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b21-11-,22-13+,23-14+;;;.
What are the key properties of dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine?
dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine has a molecular weight of 432.18 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine is sourced from PubChem (CID 18718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).