dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine

C25H28Cl2FeN2S — CID 22968248

IUPACdichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine
SMILESCc1cc(C)c(/N=C/C2=CCC=C(/C=N/c3c(C)cc(C)cc3C)S2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C25H28N2S.2ClH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,7H2,1-6H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;
InChIKeyPAHRFALSOQDAPS-RYSUYRDUSA-L
MW515.33 g/mol
LogP8.92
Rot. Bonds4

About dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine

dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine (PubChem CID 22968248) has the molecular formula C25H28Cl2FeN2S and a molecular weight of 515.33 g/mol. Its IUPAC name is dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine
PubChem CID22968248
Molecular FormulaC25H28Cl2FeN2S
Molecular Weight515.33 g/mol
Exact Mass514.07
IUPAC Namedichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine
SMILESCc1cc(C)c(/N=C/C2=CCC=C(/C=N/c3c(C)cc(C)cc3C)S2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C25H28N2S.2ClH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,7H2,1-6H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;
InChIKeyPAHRFALSOQDAPS-RYSUYRDUSA-L
XLogP8.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 58.92
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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Related Compounds

N,N'-1,2-Ethanediylidenebis(2,4,6-trimethylbenzenamine)
CID 3741651
bis(chloropalladium(1+));bis(1-phenyl-N-(2,4,6-trimethylphenyl)methanimine)
CID 139241818
dichloroiron;N'-(2,4,6-trimethylphenyl)-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethane-1,2-diimine
CID 18718479
dichloroiron;N'-(2,6-dimethylphenyl)-N-[2-(2,6-dimethylphenyl)iminoethyl]ethane-1,2-diimine
CID 18718483
dichloroiron;2-N-(2,6-dimethylphenyl)-3-N-[1-(2,6-dimethylphenyl)iminopropan-2-yl]butane-2,3-diimine
CID 18718485
dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminopropyl]propane-1,2-diimine
CID 18718487
dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine
CID 18718489
dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine
CID 18718497
dichloroiron;2-N-(2,4,6-trimethylphenyl)-1-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propane-1,2-diimine
CID 18718503
dichloroiron;N-methyl-2-(2,4,6-trimethylphenyl)imino-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethanamine
CID 18718525
dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 18719154
Bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)
CID 18719207

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine?
The IUPAC name of dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine (CID 22968248) is dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine.
What is the SMILES notation for dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine?
The canonical SMILES for dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine is Cc1cc(C)c(/N=C/C2=CCC=C(/C=N/c3c(C)cc(C)cc3C)S2)c(C)c1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine?
The InChIKey is PAHRFALSOQDAPS-RYSUYRDUSA-L. The full InChI is InChI=1S/C25H28N2S.2ClH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,7H2,1-6H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;.
What are the key properties of dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine?
dichloroiron;N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine has a molecular weight of 515.33 g/mol, XLogP of 8.92, 4 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)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-4H-thiopyran-2-yl]methanimine is sourced from PubChem (CID 22968248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).