iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane

C29H31F6FeN3O6S2 — CID 22968092

IUPACiron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2]
InChIInChI=1S/C27H31N3.2CHF3O3S.Fe/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h9-15H,1-8H3;(H,5,6);8H;/q;;;+2/p-2/b28-22+,29-23+;;;
InChIKeyLXSLUGXIAMTHCW-VZFXNHKXSA-L
MW751.55 g/mol
LogP8.38
Rot. Bonds7

About iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane

iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane (PubChem CID 22968092) has the molecular formula C29H31F6FeN3O6S2 and a molecular weight of 751.55 g/mol. Its IUPAC name is iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane.

Molecular Properties

Compound Nameiron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
PubChem CID22968092
Molecular FormulaC29H31F6FeN3O6S2
Molecular Weight751.55 g/mol
Exact Mass751.09
IUPAC Nameiron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2]
InChIInChI=1S/C27H31N3.2CHF3O3S.Fe/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h9-15H,1-8H3;(H,5,6);8H;/q;;;+2/p-2/b28-22+,29-23+;;;
InChIKeyLXSLUGXIAMTHCW-VZFXNHKXSA-L
XLogP8.38
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.55
LogP ≤ 58.38
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 iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The IUPAC name of iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane (CID 22968092) is iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane.
What is the SMILES notation for iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The canonical SMILES for iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.FC(F)(F)OOO[S-].O=S([O-])OC(F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
The InChIKey is LXSLUGXIAMTHCW-VZFXNHKXSA-L. The full InChI is InChI=1S/C27H31N3.2CHF3O3S.Fe/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;2-1(3,4)7-8(5)6;2-1(3,4)5-6-7-8;/h9-15H,1-8H3;(H,5,6);8H;/q;;;+2/p-2/b28-22+,29-23+;;;.
What are the key properties of iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane?
iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane has a molecular weight of 751.55 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane is sourced from PubChem (CID 22968092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).