N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron

C25H25Cl5FeN3 — CID 157029122

IUPACN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
SMILESC/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe](Cl)Cl
InChIInChI=1S/C25H25Cl2N3.3ClH.Fe/c1-14-10-16(3)24(20(26)12-14)28-18(5)22-8-7-9-23(30-22)19(6)29-25-17(4)11-15(2)13-21(25)27;;;;/h7-13H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;
InChIKeySNDQSNHVOLOFLG-ILCGJTRWSA-K
MW600.61 g/mol
LogP9.97
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron

N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron (PubChem CID 157029122) has the molecular formula C25H25Cl5FeN3 and a molecular weight of 600.61 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
PubChem CID157029122
Molecular FormulaC25H25Cl5FeN3
Molecular Weight600.61 g/mol
Exact Mass597.98
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
SMILESC/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe](Cl)Cl
InChIInChI=1S/C25H25Cl2N3.3ClH.Fe/c1-14-10-16(3)24(20(26)12-14)28-18(5)22-8-7-9-23(30-22)19(6)29-25-17(4)11-15(2)13-21(25)27;;;;/h7-13H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;
InChIKeySNDQSNHVOLOFLG-ILCGJTRWSA-K
XLogP9.97
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 59.97
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

N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
CID 157029121
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
CID 173243756
carbanide;cobalt(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 59100370
N-methyl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 118102441
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
2-chloro-N-[1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethyl]-4,6-dimethylaniline
CID 166816636
1-[4-chloro-6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;cobalt(2+);dichloride
CID 173242783
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 162451109
N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride
CID 172995773
N-(2-chloro-4,6-dimethylphenyl)-1-[6-(4-methyl-8-propan-2-yl-3,4-dihydroquinolin-2-yl)-2-pyridinyl]ethanimine
CID 89343405

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron (CID 157029122) is N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron is C/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe](Cl)Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron?
The InChIKey is SNDQSNHVOLOFLG-ILCGJTRWSA-K. The full InChI is InChI=1S/C25H25Cl2N3.3ClH.Fe/c1-14-10-16(3)24(20(26)12-14)28-18(5)22-8-7-9-23(30-22)19(6)29-25-17(4)11-15(2)13-21(25)27;;;;/h7-13H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron?
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron has a molecular weight of 600.61 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron is sourced from PubChem (CID 157029122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).