dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine

C20H19Cl2FeN3O — CID 20702025

IUPACdichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine
SMILESCc1cc(C)c(/N=C/c2ccc(/C=N/c3ccccn3)o2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C20H19N3O.2ClH.Fe/c1-14-10-15(2)20(16(3)11-14)23-13-18-8-7-17(24-18)12-22-19-6-4-5-9-21-19;;;/h4-13H,1-3H3;2*1H;/q;;;+2/p-2/b22-12+,23-13+;;;
InChIKeyRGXREJKALXFMFV-CTSSVYQESA-L
MW444.14 g/mol
LogP6.48
Rot. Bonds4

About dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine

dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine (PubChem CID 20702025) has the molecular formula C20H19Cl2FeN3O and a molecular weight of 444.14 g/mol. Its IUPAC name is dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine.

Molecular Properties

Compound Namedichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine
PubChem CID20702025
Molecular FormulaC20H19Cl2FeN3O
Molecular Weight444.14 g/mol
Exact Mass443.03
IUPAC Namedichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine
SMILESCc1cc(C)c(/N=C/c2ccc(/C=N/c3ccccn3)o2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C20H19N3O.2ClH.Fe/c1-14-10-15(2)20(16(3)11-14)23-13-18-8-7-17(24-18)12-22-19-6-4-5-9-21-19;;;/h4-13H,1-3H3;2*1H;/q;;;+2/p-2/b22-12+,23-13+;;;
InChIKeyRGXREJKALXFMFV-CTSSVYQESA-L
XLogP6.48
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine?
The IUPAC name of dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine (CID 20702025) is dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine.
What is the SMILES notation for dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine?
The canonical SMILES for dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine is Cc1cc(C)c(/N=C/c2ccc(/C=N/c3ccccn3)o2)c(C)c1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine?
The InChIKey is RGXREJKALXFMFV-CTSSVYQESA-L. The full InChI is InChI=1S/C20H19N3O.2ClH.Fe/c1-14-10-15(2)20(16(3)11-14)23-13-18-8-7-17(24-18)12-22-19-6-4-5-9-21-19;;;/h4-13H,1-3H3;2*1H;/q;;;+2/p-2/b22-12+,23-13+;;;.
What are the key properties of dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine?
dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine has a molecular weight of 444.14 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;(E)-N-pyridin-2-yl-1-[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methanimine is sourced from PubChem (CID 20702025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).