dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine

C22H22Cl2FeN2S — CID 20701898

IUPACdichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine
SMILESCc1cccc(C)c1/N=C/c1ccc(/C=N/c2c(C)cccc2C)s1.Cl[Fe]Cl
InChIInChI=1S/C22H22N2S.2ClH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;
InChIKeySBTLMCSLRAESDM-IRGXHNTLSA-L
MW473.25 g/mol
LogP7.86
Rot. Bonds4

About dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine

dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine (PubChem CID 20701898) has the molecular formula C22H22Cl2FeN2S and a molecular weight of 473.25 g/mol. Its IUPAC name is dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine
PubChem CID20701898
Molecular FormulaC22H22Cl2FeN2S
Molecular Weight473.25 g/mol
Exact Mass472.02
IUPAC Namedichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine
SMILESCc1cccc(C)c1/N=C/c1ccc(/C=N/c2c(C)cccc2C)s1.Cl[Fe]Cl
InChIInChI=1S/C22H22N2S.2ClH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;
InChIKeySBTLMCSLRAESDM-IRGXHNTLSA-L
XLogP7.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 57.86
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

dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine
CID 20701988
2-chloro-N-(2,6-dimethylphenyl)ethanimine
CID 101094271
N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron
CID 20701684
dichloroiron;N-(4-trimethylsilylphenyl)-1-[5-[(4-trimethylsilylphenyl)iminomethyl]thiophen-2-yl]methanimine
CID 20701741
N-(2,6-dimethylphenyl)ethanimine
CID 10993945
N,N'-bis(2,6-dimethylphenyl)ethane-1,2-diimine;carbanide;nickel
CID 59881388
dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine
CID 18718489
acetylene;N-(2,6-dimethylphenyl)ethanimine
CID 142169551
1-[4-chloro-6-[(2,6-dimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)methanimine;neodymium(3+);trichloride
CID 173243115
N'-(2,6-dimethylphenyl)-N-[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]methanimidamide
CID 102486072
N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 5152819
dichloroiron;2,6-dimethylaniline
CID 175869472

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The IUPAC name of dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine (CID 20701898) is dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine.
What is the SMILES notation for dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The canonical SMILES for dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine is Cc1cccc(C)c1/N=C/c1ccc(/C=N/c2c(C)cccc2C)s1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The InChIKey is SBTLMCSLRAESDM-IRGXHNTLSA-L. The full InChI is InChI=1S/C22H22N2S.2ClH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;.
What are the key properties of dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine?
dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine has a molecular weight of 473.25 g/mol, XLogP of 7.86, 4 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)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine is sourced from PubChem (CID 20701898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).