N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)

C31H41FeN3 — CID 59100369

IUPACN-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
SMILESC/C(=N\c1ccccc1C(C)(C)C)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C29H35N3.2CH3.Fe/c1-20(30-26-16-11-9-14-22(26)28(3,4)5)24-18-13-19-25(32-24)21(2)31-27-17-12-10-15-23(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H3;/q;2*-1;+2/b30-20+,31-21+;;;
InChIKeyUUCDGSFCXMOANA-UKRCUSNJSA-N
MW511.54 g/mol
LogP8.86
Rot. Bonds4

About N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)

N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+) (PubChem CID 59100369) has the molecular formula C31H41FeN3 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+).

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
PubChem CID59100369
Molecular FormulaC31H41FeN3
Molecular Weight511.54 g/mol
Exact Mass511.26
IUPAC NameN-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
SMILESC/C(=N\c1ccccc1C(C)(C)C)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C29H35N3.2CH3.Fe/c1-20(30-26-16-11-9-14-22(26)28(3,4)5)24-18-13-19-25(32-24)21(2)31-27-17-12-10-15-23(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H3;/q;2*-1;+2/b30-20+,31-21+;;;
InChIKeyUUCDGSFCXMOANA-UKRCUSNJSA-N
XLogP8.86
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 23569042
iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
CID 89388306
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
1-[6-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-phenylphenyl)ethanimine
CID 58927833
N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron
CID 140654375
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
cobalt;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dihydrobromide
CID 175255082
1-[6-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733938
N-(2,4-dichlorophenyl)-1-[6-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride
CID 158753495
N-(2,4-difluorophenyl)-1-[6-[N-(2,4-difluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;bis(iron(2+));tetrachloride
CID 173074666
cobalt;N-(2,4-dimethylphenyl)-1-[6-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 87860468

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)?
The IUPAC name of N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+) (CID 59100369) is N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+).
What is the SMILES notation for N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)?
The canonical SMILES for N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+) is C/C(=N\c1ccccc1C(C)(C)C)c1cccc(/C(C)=N/c2ccccc2C(C)(C)C)n1.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)?
The InChIKey is UUCDGSFCXMOANA-UKRCUSNJSA-N. The full InChI is InChI=1S/C29H35N3.2CH3.Fe/c1-20(30-26-16-11-9-14-22(26)28(3,4)5)24-18-13-19-25(32-24)21(2)31-27-17-12-10-15-23(27)29(6,7)8;;;/h9-19H,1-8H3;2*1H3;/q;2*-1;+2/b30-20+,31-21+;;;.
What are the key properties of N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)?
N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+) has a molecular weight of 511.54 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+) is sourced from PubChem (CID 59100369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).