dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine

C25H29Br2FeN3 — CID 18718659

IUPACdibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESBr[Fe]Br.Cc1cc(C)c(/N=C/c2ccc(/C=N/c3c(C)cc(C)cc3C)n2C)c(C)c1
InChIInChI=1S/C25H29N3.2BrH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-9-23(28(22)7)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,1-7H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;
InChIKeyGIAVEBDXFHFFEK-RYSUYRDUSA-L
MW587.18 g/mol
LogP8.07
Rot. Bonds4

About dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine

dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (PubChem CID 18718659) has the molecular formula C25H29Br2FeN3 and a molecular weight of 587.18 g/mol. Its IUPAC name is dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound Namedibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
PubChem CID18718659
Molecular FormulaC25H29Br2FeN3
Molecular Weight587.18 g/mol
Exact Mass585.01
IUPAC Namedibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESBr[Fe]Br.Cc1cc(C)c(/N=C/c2ccc(/C=N/c3c(C)cc(C)cc3C)n2C)c(C)c1
InChIInChI=1S/C25H29N3.2BrH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-9-23(28(22)7)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,1-7H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;
InChIKeyGIAVEBDXFHFFEK-RYSUYRDUSA-L
XLogP8.07
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.18
LogP ≤ 58.07
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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Related Compounds

1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 18718632
(E)-1-[1-methyl-5-[(E)-triphenylsilyliminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 18718686
N-anthracen-9-yl-1-[5-(anthracen-9-yliminomethyl)-1-methylpyrrol-2-yl]methanimine
CID 18718594
N-(2,5-dimethylphenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855999
2,6-dibromo-4-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 2781419
carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 22968339
2-di(propan-2-yl)phosphanyl-N-(2,4,6-trimethylphenyl)ethanimine
CID 158160555
N,2-bis(2,4,6-trimethylphenyl)ethanimine
CID 58224188
N-methyl-2-(2,4,6-trimethylphenyl)imino-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethanamine
CID 18718526
N,N-diethyl-4-[(2,4,6-trimethylphenyl)iminomethyl]aniline
CID 1378244
[5-[(2,4,6-trimethylphenyl)iminomethyl]furan-2-yl]methylidenecyanamide
CID 20701846
1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
CID 70012820

Frequently Asked Questions

What is the IUPAC name of dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (CID 18718659) is dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is Br[Fe]Br.Cc1cc(C)c(/N=C/c2ccc(/C=N/c3c(C)cc(C)cc3C)n2C)c(C)c1.
What is the InChIKey of dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The InChIKey is GIAVEBDXFHFFEK-RYSUYRDUSA-L. The full InChI is InChI=1S/C25H29N3.2BrH.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-9-23(28(22)7)15-27-25-20(5)12-17(2)13-21(25)6;;;/h8-15H,1-7H3;2*1H;/q;;;+2/p-2/b26-14+,27-15+;;;.
What are the key properties of dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine has a molecular weight of 587.18 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibromoiron;1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 18718659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).