N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

C29H35Cl2FeN3 — CID 23569042

IUPACN-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C29H35N3.2ClH.Fe/c1-20(30-23-18-16-22(17-19-23)28(3,4)5)25-14-11-15-26(32-25)21(2)31-27-13-10-9-12-24(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;
InChIKeyLSLLYTPPLACJPU-UKRCUSNJSA-L
MW552.37 g/mol
LogP9.33
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (PubChem CID 23569042) has the molecular formula C29H35Cl2FeN3 and a molecular weight of 552.37 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
PubChem CID23569042
Molecular FormulaC29H35Cl2FeN3
Molecular Weight552.37 g/mol
Exact Mass551.16
IUPAC NameN-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C29H35N3.2ClH.Fe/c1-20(30-23-18-16-22(17-19-23)28(3,4)5)25-14-11-15-26(32-25)21(2)31-27-13-10-9-12-24(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;
InChIKeyLSLLYTPPLACJPU-UKRCUSNJSA-L
XLogP9.33
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 59.33
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-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-phenylethanimine;dichlorocobalt
CID 140748189
N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
CID 59100369
N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron
CID 140654375
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
iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
CID 89388306
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
1-[6-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-phenylphenyl)ethanimine
CID 58927833
cobalt(3+);1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methylphenyl)ethanimine;trichloride
CID 173244874
dibromonickel;N-(4-fluorophenyl)-1-[6-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 140582338
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
6-(C-methyl-N-phenylcarbonimidoyl)pyridine-2-carboxylic acid
CID 118860122
4-[1-[6-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylaniline
CID 90737220

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The IUPAC name of N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (CID 23569042) is N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The canonical SMILES for N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is C/C(=N\c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl.
What is the InChIKey of N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
The InChIKey is LSLLYTPPLACJPU-UKRCUSNJSA-L. The full InChI is InChI=1S/C29H35N3.2ClH.Fe/c1-20(30-23-18-16-22(17-19-23)28(3,4)5)25-14-11-15-26(32-25)21(2)31-27-13-10-9-12-24(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;.
What are the key properties of N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?
N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron has a molecular weight of 552.37 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is sourced from PubChem (CID 23569042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).