dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine

C22H23Br2FeN3 — CID 18718678

IUPACdibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
SMILESBr[Fe]Br.Cc1cccc(C)c1/N=C/C1=CCC(/C=N/c2c(C)cccc2C)=N1
InChIInChI=1S/C22H23N3.2BrH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;
InChIKeyRNCSPZRYKGTSNQ-IRGXHNTLSA-L
MW545.10 g/mol
LogP7.44
Rot. Bonds4

About dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine

dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine (PubChem CID 18718678) has the molecular formula C22H23Br2FeN3 and a molecular weight of 545.10 g/mol. Its IUPAC name is dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound Namedibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
PubChem CID18718678
Molecular FormulaC22H23Br2FeN3
Molecular Weight545.10 g/mol
Exact Mass542.96
IUPAC Namedibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
SMILESBr[Fe]Br.Cc1cccc(C)c1/N=C/C1=CCC(/C=N/c2c(C)cccc2C)=N1
InChIInChI=1S/C22H23N3.2BrH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;
InChIKeyRNCSPZRYKGTSNQ-IRGXHNTLSA-L
XLogP7.44
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 57.44
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 dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The IUPAC name of dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine (CID 18718678) is dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine.
What is the SMILES notation for dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The canonical SMILES for dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine is Br[Fe]Br.Cc1cccc(C)c1/N=C/C1=CCC(/C=N/c2c(C)cccc2C)=N1.
What is the InChIKey of dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The InChIKey is RNCSPZRYKGTSNQ-IRGXHNTLSA-L. The full InChI is InChI=1S/C22H23N3.2BrH.Fe/c1-15-7-5-8-16(2)21(15)23-13-19-11-12-20(25-19)14-24-22-17(3)9-6-10-18(22)4;;;/h5-11,13-14H,12H2,1-4H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+;;;.
What are the key properties of dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine has a molecular weight of 545.10 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 18718678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).