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

C36H34Cl2FeN2S — CID 22968219

IUPACdichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(/N=C(\c2ccccc2)c2ccc(/C(=N/c3c(C)cc(C)cc3C)c3ccccc3)s2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C36H34N2S.2ClH.Fe/c1-23-19-25(3)33(26(4)20-23)37-35(29-13-9-7-10-14-29)31-17-18-32(39-31)36(30-15-11-8-12-16-30)38-34-27(5)21-24(2)22-28(34)6;;;/h7-22H,1-6H3;2*1H;/q;;;+2/p-2/b37-35+,38-36+;;;
InChIKeyLJSMLBGLUKHEJZ-BOXWNSCSSA-L
MW653.50 g/mol
LogP11.31
Rot. Bonds6

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

dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (PubChem CID 22968219) has the molecular formula C36H34Cl2FeN2S and a molecular weight of 653.50 g/mol. Its IUPAC name is dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound Namedichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
PubChem CID22968219
Molecular FormulaC36H34Cl2FeN2S
Molecular Weight653.50 g/mol
Exact Mass652.12
IUPAC Namedichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(/N=C(\c2ccccc2)c2ccc(/C(=N/c3c(C)cc(C)cc3C)c3ccccc3)s2)c(C)c1.Cl[Fe]Cl
InChIInChI=1S/C36H34N2S.2ClH.Fe/c1-23-19-25(3)33(26(4)20-23)37-35(29-13-9-7-10-14-29)31-17-18-32(39-31)36(30-15-11-8-12-16-30)38-34-27(5)21-24(2)22-28(34)6;;;/h7-22H,1-6H3;2*1H;/q;;;+2/p-2/b37-35+,38-36+;;;
InChIKeyLJSMLBGLUKHEJZ-BOXWNSCSSA-L
XLogP11.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.50
LogP ≤ 511.31
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-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine with MolForge

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

Launch Full Analysis

Related Compounds

dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968224
1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine
CID 18719151
dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
CID 20702143
dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine
CID 18718507
1,2-diphenyl-N-(2,4,6-trimethylphenyl)ethanimine
CID 58339608
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 162451109
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
N-(5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-1,1-diphenylmethanimine
CID 10893290
2-diphenylphosphanyl-2-methyl-1-phenyl-N-(2,4,6-trimethylphenyl)propan-1-imine
CID 6396181
dichloroiron;(E)-1-[5-[(E)-C-methyl-N-triphenylsilylcarbonimidoyl]furan-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 20701761
1,1-diphenyl-N-[1-(2,4,6-trimethylphenyl)ethyl]methanimine
CID 589790
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (CID 22968219) is dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is Cc1cc(C)c(/N=C(\c2ccccc2)c2ccc(/C(=N/c3c(C)cc(C)cc3C)c3ccccc3)s2)c(C)c1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The InChIKey is LJSMLBGLUKHEJZ-BOXWNSCSSA-L. The full InChI is InChI=1S/C36H34N2S.2ClH.Fe/c1-23-19-25(3)33(26(4)20-23)37-35(29-13-9-7-10-14-29)31-17-18-32(39-31)36(30-15-11-8-12-16-30)38-34-27(5)21-24(2)22-28(34)6;;;/h7-22H,1-6H3;2*1H;/q;;;+2/p-2/b37-35+,38-36+;;;.
What are the key properties of dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine has a molecular weight of 653.50 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 22968219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).