dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine

C20H18Cl2FeN2S — CID 20701988

IUPACdichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine
SMILESCc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3)s2)cc1.Cl[Fe]Cl
InChIInChI=1S/C20H18N2S.2ClH.Fe/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2/b21-13+,22-14+;;;
InChIKeyDJOGJKOOEILCTC-MYHDMYFSSA-L
MW445.20 g/mol
LogP7.24
Rot. Bonds4

About dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine

dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine (PubChem CID 20701988) has the molecular formula C20H18Cl2FeN2S and a molecular weight of 445.20 g/mol. Its IUPAC name is dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine.

Molecular Properties

Compound Namedichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine
PubChem CID20701988
Molecular FormulaC20H18Cl2FeN2S
Molecular Weight445.20 g/mol
Exact Mass443.99
IUPAC Namedichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine
SMILESCc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3)s2)cc1.Cl[Fe]Cl
InChIInChI=1S/C20H18N2S.2ClH.Fe/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2/b21-13+,22-14+;;;
InChIKeyDJOGJKOOEILCTC-MYHDMYFSSA-L
XLogP7.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.20
LogP ≤ 57.24
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-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The IUPAC name of dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine (CID 20701988) is dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine.
What is the SMILES notation for dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The canonical SMILES for dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine is Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3)s2)cc1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine?
The InChIKey is DJOGJKOOEILCTC-MYHDMYFSSA-L. The full InChI is InChI=1S/C20H18N2S.2ClH.Fe/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2/b21-13+,22-14+;;;.
What are the key properties of dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine?
dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine has a molecular weight of 445.20 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(4-methylphenyl)-1-[5-[(4-methylphenyl)iminomethyl]thiophen-2-yl]methanimine is sourced from PubChem (CID 20701988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).