dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine

C56H73Cl2FeN3O — CID 158212649

IUPACdichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccc(/C(C)=N/c3c(C)cc(C)cc3C)n2)cc1-c1ccccc1.Cl[Fe]Cl
InChIInChI=1S/C56H73N3O.2ClH.Fe/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-38-60-56-51(48-32-26-24-27-33-48)41-50(42-52(56)49-34-28-25-29-35-49)57-46(5)53-36-31-37-54(59-53)47(6)58-55-44(3)39-43(2)40-45(55)4;;;/h24-29,31-37,39-42H,7-23,30,38H2,1-6H3;2*1H;/q;;;+2/p-2/b57-46+,58-47+;;;
InChIKeyGCGNRXVBOQPSLM-SYGHTGKTSA-L
MW930.97 g/mol
LogP18.42
Rot. Bonds26

About dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine

dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 158212649) has the molecular formula C56H73Cl2FeN3O and a molecular weight of 930.97 g/mol. Its IUPAC name is dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
PubChem CID158212649
Molecular FormulaC56H73Cl2FeN3O
Molecular Weight930.97 g/mol
Exact Mass929.45
IUPAC Namedichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccc(/C(C)=N/c3c(C)cc(C)cc3C)n2)cc1-c1ccccc1.Cl[Fe]Cl
InChIInChI=1S/C56H73N3O.2ClH.Fe/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-38-60-56-51(48-32-26-24-27-33-48)41-50(42-52(56)49-34-28-25-29-35-49)57-46(5)53-36-31-37-54(59-53)47(6)58-55-44(3)39-43(2)40-45(55)4;;;/h24-29,31-37,39-42H,7-23,30,38H2,1-6H3;2*1H;/q;;;+2/p-2/b57-46+,58-47+;;;
InChIKeyGCGNRXVBOQPSLM-SYGHTGKTSA-L
XLogP18.42
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.97
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?
The IUPAC name of dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine (CID 158212649) is dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?
The canonical SMILES for dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine is CCCCCCCCCCCCCCCCCCCCOc1c(-c2ccccc2)cc(/N=C(\C)c2cccc(/C(C)=N/c3c(C)cc(C)cc3C)n2)cc1-c1ccccc1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?
The InChIKey is GCGNRXVBOQPSLM-SYGHTGKTSA-L. The full InChI is InChI=1S/C56H73N3O.2ClH.Fe/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-38-60-56-51(48-32-26-24-27-33-48)41-50(42-52(56)49-34-28-25-29-35-49)57-46(5)53-36-31-37-54(59-53)47(6)58-55-44(3)39-43(2)40-45(55)4;;;/h24-29,31-37,39-42H,7-23,30,38H2,1-6H3;2*1H;/q;;;+2/p-2/b57-46+,58-47+;;;.
What are the key properties of dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine?
dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 930.97 g/mol, XLogP of 18.42, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(4-icosoxy-3,5-diphenylphenyl)-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 158212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).