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

C25H25Cl4FeN3 — CID 59305956

IUPACN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe]Cl
InChIInChI=1S/C25H25Cl2N3.2ClH.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;2*1H;/q;;;+2/p-2/b28-18+,29-19+;;;
InChIKeyLJJVCEXDIWIUEI-LFUBXPJYSA-L
MW565.15 g/mol
LogP9.28
Rot. Bonds4

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

N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (PubChem CID 59305956) has the molecular formula C25H25Cl4FeN3 and a molecular weight of 565.15 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;dichloroiron.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
PubChem CID59305956
Molecular FormulaC25H25Cl4FeN3
Molecular Weight565.15 g/mol
Exact Mass563.02
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe]Cl
InChIInChI=1S/C25H25Cl2N3.2ClH.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;2*1H;/q;;;+2/p-2/b28-18+,29-19+;;;
InChIKeyLJJVCEXDIWIUEI-LFUBXPJYSA-L
XLogP9.28
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.15
LogP ≤ 59.28
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-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
CID 157029122
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
bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 58660070
2-chloro-N-[1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethyl]-4,6-dimethylaniline
CID 166816636
bis(dichloroiron);N-(4-methylphenyl)-1-[6-[C-methyl-N-[2,3,5,6-tetramethyl-4-[1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]carbonimidoyl]-2-pyridinyl]ethanimine
CID 59979082
N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 161432910
N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 169189413

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;dichloroiron?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (CID 59305956) is N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.
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;dichloroiron?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is C/C(=N\c1c(C)cc(C)cc1Cl)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe]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;dichloroiron?
The InChIKey is LJJVCEXDIWIUEI-LFUBXPJYSA-L. The full InChI is InChI=1S/C25H25Cl2N3.2ClH.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;2*1H;/q;;;+2/p-2/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;dichloroiron?
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron has a molecular weight of 565.15 g/mol, XLogP of 9.28, 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;dichloroiron is sourced from PubChem (CID 59305956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).