dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine

C31H32Cl2FeN2S — CID 22968224

IUPACdichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)s1.Cl[Fe]Cl
InChIInChI=1S/C31H32N2S.2ClH.Fe/c1-19-15-21(3)29(22(4)16-19)32-25(7)27-13-14-28(34-27)31(26-11-9-8-10-12-26)33-30-23(5)17-20(2)18-24(30)6;;;/h8-18H,1-7H3;2*1H;/q;;;+2/p-2/b32-25+,33-31+;;;
InChIKeyRYFJMDKTKHZDCV-GOWAYJMXSA-L
MW591.43 g/mol
LogP10.28
Rot. Bonds5

About dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine

dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine (PubChem CID 22968224) has the molecular formula C31H32Cl2FeN2S and a molecular weight of 591.43 g/mol. Its IUPAC name is dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
PubChem CID22968224
Molecular FormulaC31H32Cl2FeN2S
Molecular Weight591.43 g/mol
Exact Mass590.10
IUPAC Namedichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)s1.Cl[Fe]Cl
InChIInChI=1S/C31H32N2S.2ClH.Fe/c1-19-15-21(3)29(22(4)16-19)32-25(7)27-13-14-28(34-27)31(26-11-9-8-10-12-26)33-30-23(5)17-20(2)18-24(30)6;;;/h8-18H,1-7H3;2*1H;/q;;;+2/p-2/b32-25+,33-31+;;;
InChIKeyRYFJMDKTKHZDCV-GOWAYJMXSA-L
XLogP10.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 510.28
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'}

Analyze dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine (CID 22968224) is dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine is C/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(=N/c2c(C)cc(C)cc2C)c2ccccc2)s1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The InChIKey is RYFJMDKTKHZDCV-GOWAYJMXSA-L. The full InChI is InChI=1S/C31H32N2S.2ClH.Fe/c1-19-15-21(3)29(22(4)16-19)32-25(7)27-13-14-28(34-27)31(26-11-9-8-10-12-26)33-30-23(5)17-20(2)18-24(30)6;;;/h8-18H,1-7H3;2*1H;/q;;;+2/p-2/b32-25+,33-31+;;;.
What are the key properties of dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine has a molecular weight of 591.43 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine is sourced from PubChem (CID 22968224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).