N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane

C27H27F6FeN3O6S2 — CID 22968140

IUPACN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
SMILESC/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2]
InChIInChI=1S/C25H27N3.2CHF3O3S.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h7-15H,1-6H3;(H,5,6);8H;/q;;;+2/p-2/b26-20+,27-21+;;;
InChIKeyNUMBFJZGGBTYDC-VIIWKCLESA-L
MW723.50 g/mol
LogP7.76
Rot. Bonds7

About N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane

N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane (PubChem CID 22968140) has the molecular formula C27H27F6FeN3O6S2 and a molecular weight of 723.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
PubChem CID22968140
Molecular FormulaC27H27F6FeN3O6S2
Molecular Weight723.50 g/mol
Exact Mass723.06
IUPAC NameN-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
SMILESC/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2]
InChIInChI=1S/C25H27N3.2CHF3O3S.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h7-15H,1-6H3;(H,5,6);8H;/q;;;+2/p-2/b26-20+,27-21+;;;
InChIKeyNUMBFJZGGBTYDC-VIIWKCLESA-L
XLogP7.76
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The IUPAC name of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane (CID 22968140) is N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane is C/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C)cccc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2].
What is the InChIKey of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The InChIKey is NUMBFJZGGBTYDC-VIIWKCLESA-L. The full InChI is InChI=1S/C25H27N3.2CHF3O3S.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h7-15H,1-6H3;(H,5,6);8H;/q;;;+2/p-2/b26-20+,27-21+;;;.
What are the key properties of N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane has a molecular weight of 723.50 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane is sourced from PubChem (CID 22968140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).