dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine

C21H17Cl6FeN3 — CID 24940390

IUPACdichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine
SMILESC/C(=N\c1c(Cl)cccc1Cl)c1ccc(/C(C)=N/c2c(Cl)cccc2Cl)n1C.Cl[Fe]Cl
InChIInChI=1S/C21H17Cl4N3.2ClH.Fe/c1-12(26-20-14(22)6-4-7-15(20)23)18-10-11-19(28(18)3)13(2)27-21-16(24)8-5-9-17(21)25;;;/h4-11H,1-3H3;2*1H;/q;;;+2/p-2/b26-12+,27-13+;;;
InChIKeyCHOBBTLVBUOIRQ-RCDANDBCSA-L
MW579.95 g/mol
LogP9.30
Rot. Bonds4

About dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine

dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine (PubChem CID 24940390) has the molecular formula C21H17Cl6FeN3 and a molecular weight of 579.95 g/mol. Its IUPAC name is dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine
PubChem CID24940390
Molecular FormulaC21H17Cl6FeN3
Molecular Weight579.95 g/mol
Exact Mass576.89
IUPAC Namedichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine
SMILESC/C(=N\c1c(Cl)cccc1Cl)c1ccc(/C(C)=N/c2c(Cl)cccc2Cl)n1C.Cl[Fe]Cl
InChIInChI=1S/C21H17Cl4N3.2ClH.Fe/c1-12(26-20-14(22)6-4-7-15(20)23)18-10-11-19(28(18)3)13(2)27-21-16(24)8-5-9-17(21)25;;;/h4-11H,1-3H3;2*1H;/q;;;+2/p-2/b26-12+,27-13+;;;
InChIKeyCHOBBTLVBUOIRQ-RCDANDBCSA-L
XLogP9.30
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 59.30
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-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine?
The IUPAC name of dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine (CID 24940390) is dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine.
What is the SMILES notation for dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine?
The canonical SMILES for dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine is C/C(=N\c1c(Cl)cccc1Cl)c1ccc(/C(C)=N/c2c(Cl)cccc2Cl)n1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine?
The InChIKey is CHOBBTLVBUOIRQ-RCDANDBCSA-L. The full InChI is InChI=1S/C21H17Cl4N3.2ClH.Fe/c1-12(26-20-14(22)6-4-7-15(20)23)18-10-11-19(28(18)3)13(2)27-21-16(24)8-5-9-17(21)25;;;/h4-11H,1-3H3;2*1H;/q;;;+2/p-2/b26-12+,27-13+;;;.
What are the key properties of dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine?
dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine has a molecular weight of 579.95 g/mol, XLogP of 9.30, 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-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine is sourced from PubChem (CID 24940390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).