dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine

C28H30Cl2F3FeN3 — CID 58927852

IUPACdichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H30F3N3.2ClH.Fe/c1-15-9-17(3)26(18(4)10-15)32-21(7)24-13-23(28(29,30)31)14-25(34-24)22(8)33-27-19(5)11-16(2)12-20(27)6;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2/b32-21+,33-22+;;;
InChIKeyIFIIAMIINWXEFS-KPHRONBFSA-L
MW592.31 g/mol
LogP9.61
Rot. Bonds4

About dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine

dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine (PubChem CID 58927852) has the molecular formula C28H30Cl2F3FeN3 and a molecular weight of 592.31 g/mol. Its IUPAC name is dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
PubChem CID58927852
Molecular FormulaC28H30Cl2F3FeN3
Molecular Weight592.31 g/mol
Exact Mass591.11
IUPAC Namedichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H30F3N3.2ClH.Fe/c1-15-9-17(3)26(18(4)10-15)32-21(7)24-13-23(28(29,30)31)14-25(34-24)22(8)33-27-19(5)11-16(2)12-20(27)6;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2/b32-21+,33-22+;;;
InChIKeyIFIIAMIINWXEFS-KPHRONBFSA-L
XLogP9.61
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 59.61
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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Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine (CID 58927852) is dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine is C/C(=N\c1c(C)cc(C)cc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The InChIKey is IFIIAMIINWXEFS-KPHRONBFSA-L. The full InChI is InChI=1S/C28H30F3N3.2ClH.Fe/c1-15-9-17(3)26(18(4)10-15)32-21(7)24-13-23(28(29,30)31)14-25(34-24)22(8)33-27-19(5)11-16(2)12-20(27)6;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2/b32-21+,33-22+;;;.
What are the key properties of dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine has a molecular weight of 592.31 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine is sourced from PubChem (CID 58927852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).