N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

C29H33Cl4FeN3 — CID 169189413

IUPACN-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)c(C)c(C)c(C)c1Cl)c1cccc(/C(C)=N/c2c(C)c(C)c(C)c(C)c2Cl)n1.Cl[Fe]Cl
InChIInChI=1S/C29H33Cl2N3.2ClH.Fe/c1-14-16(3)20(7)28(26(30)18(14)5)32-22(9)24-12-11-13-25(34-24)23(10)33-29-21(8)17(4)15(2)19(6)27(29)31;;;/h11-13H,1-10H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyKCDSOFIXHQZPPB-YBWNPHJNSA-L
MW621.26 g/mol
LogP10.51
Rot. Bonds4

About N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (PubChem CID 169189413) has the molecular formula C29H33Cl4FeN3 and a molecular weight of 621.26 g/mol. Its IUPAC name is N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
PubChem CID169189413
Molecular FormulaC29H33Cl4FeN3
Molecular Weight621.26 g/mol
Exact Mass619.08
IUPAC NameN-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)c(C)c(C)c(C)c1Cl)c1cccc(/C(C)=N/c2c(C)c(C)c(C)c(C)c2Cl)n1.Cl[Fe]Cl
InChIInChI=1S/C29H33Cl2N3.2ClH.Fe/c1-14-16(3)20(7)28(26(30)18(14)5)32-22(9)24-12-11-13-25(34-24)23(10)33-29-21(8)17(4)15(2)19(6)27(29)31;;;/h11-13H,1-10H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyKCDSOFIXHQZPPB-YBWNPHJNSA-L
XLogP10.51
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.26
LogP ≤ 510.51
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

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-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
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride
CID 172995773
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichlorochromium
CID 72644654
N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 161432910
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium;trichloride
CID 173243974
bis(dichloroiron);N-(3-fluoro-4-methylphenyl)-1-[6-[N-[4-[1-[6-[N-(3-fluoro-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-2,3,5-trimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 59979058
bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
CID 143095305
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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The IUPAC name of 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) is N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.
What is the SMILES notation for N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The canonical SMILES for N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is C/C(=N\c1c(C)c(C)c(C)c(C)c1Cl)c1cccc(/C(C)=N/c2c(C)c(C)c(C)c(C)c2Cl)n1.Cl[Fe]Cl.
What is the InChIKey of N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The InChIKey is KCDSOFIXHQZPPB-YBWNPHJNSA-L. The full InChI is InChI=1S/C29H33Cl2N3.2ClH.Fe/c1-14-16(3)20(7)28(26(30)18(14)5)32-22(9)24-12-11-13-25(34-24)23(10)33-29-21(8)17(4)15(2)19(6)27(29)31;;;/h11-13H,1-10H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;.
What are the key properties of N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron has a molecular weight of 621.26 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is sourced from PubChem (CID 169189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).