N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron

C27H33Cl2FeN5 — CID 140654375

IUPACN-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\c1ccccc1C(C)(C)C)c1ncnc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C27H33N5.2ClH.Fe/c1-18(30-22-15-11-9-13-20(22)26(3,4)5)24-28-17-29-25(32-24)19(2)31-23-16-12-10-14-21(23)27(6,7)8;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b30-18+,31-19+;;;
InChIKeyLBPZVXYVHSEYEL-HOZDODFKSA-L
MW554.35 g/mol
LogP8.12
Rot. Bonds4

About N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron

N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron (PubChem CID 140654375) has the molecular formula C27H33Cl2FeN5 and a molecular weight of 554.35 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron
PubChem CID140654375
Molecular FormulaC27H33Cl2FeN5
Molecular Weight554.35 g/mol
Exact Mass553.15
IUPAC NameN-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\c1ccccc1C(C)(C)C)c1ncnc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C27H33N5.2ClH.Fe/c1-18(30-22-15-11-9-13-20(22)26(3,4)5)24-28-17-29-25(32-24)19(2)31-23-16-12-10-14-21(23)27(6,7)8;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b30-18+,31-19+;;;
InChIKeyLBPZVXYVHSEYEL-HOZDODFKSA-L
XLogP8.12
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.35
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 23569042
N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
CID 59100369
1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-phenylethanimine;dichlorocobalt
CID 140748189
dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine
CID 140654190
dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine
CID 140654530
N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine
CID 87960916
dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine
CID 140654124
iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
CID 89388306
2-tert-butyl-N-[3-(2-tert-butylphenyl)imino-2-methylbutan-2-yl]aniline
CID 146415906
dichloroiron;N-(2-propan-2-ylphenyl)-1-pyridin-2-ylethanimine
CID 153313891
dichloroiron;1-[5-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine
CID 20701769
tris(1,2-ditert-butylbenzene);methanol
CID 175055057

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron?
The IUPAC name of N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron (CID 140654375) is N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron.
What is the SMILES notation for N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron?
The canonical SMILES for N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron is C/C(=N\c1ccccc1C(C)(C)C)c1ncnc(/C(C)=N/c2ccccc2C(C)(C)C)n1.Cl[Fe]Cl.
What is the InChIKey of N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron?
The InChIKey is LBPZVXYVHSEYEL-HOZDODFKSA-L. The full InChI is InChI=1S/C27H33N5.2ClH.Fe/c1-18(30-22-15-11-9-13-20(22)26(3,4)5)24-28-17-29-25(32-24)19(2)31-23-16-12-10-14-21(23)27(6,7)8;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b30-18+,31-19+;;;.
What are the key properties of N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron?
N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron has a molecular weight of 554.35 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-1-[4-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine;dichloroiron is sourced from PubChem (CID 140654375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).