dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine

C26H26Cl2F3FeN3 — CID 58927248

IUPACdichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine
SMILESC/C(=N\c1c(C)cccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H26F3N3.2ClH.Fe/c1-15-9-7-10-16(2)24(15)30-19(5)22-13-21(26(27,28)29)14-23(32-22)20(6)31-25-17(3)11-8-12-18(25)4;;;/h7-14H,1-6H3;2*1H;/q;;;+2/p-2/b30-19+,31-20+;;;
InChIKeyOMRPMOZPWRRPDS-ICKNTIHPSA-L
MW564.26 g/mol
LogP8.99
Rot. Bonds4

About dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine

dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine (PubChem CID 58927248) has the molecular formula C26H26Cl2F3FeN3 and a molecular weight of 564.26 g/mol. Its IUPAC name is dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine
PubChem CID58927248
Molecular FormulaC26H26Cl2F3FeN3
Molecular Weight564.26 g/mol
Exact Mass563.08
IUPAC Namedichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine
SMILESC/C(=N\c1c(C)cccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H26F3N3.2ClH.Fe/c1-15-9-7-10-16(2)24(15)30-19(5)22-13-21(26(27,28)29)14-23(32-22)20(6)31-25-17(3)11-8-12-18(25)4;;;/h7-14H,1-6H3;2*1H;/q;;;+2/p-2/b30-19+,31-20+;;;
InChIKeyOMRPMOZPWRRPDS-ICKNTIHPSA-L
XLogP8.99
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.26
LogP ≤ 58.99
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;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine?
The IUPAC name of dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine (CID 58927248) is dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine.
What is the SMILES notation for dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine?
The canonical SMILES for dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine is C/C(=N\c1c(C)cccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2c(C)cccc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine?
The InChIKey is OMRPMOZPWRRPDS-ICKNTIHPSA-L. The full InChI is InChI=1S/C26H26F3N3.2ClH.Fe/c1-15-9-7-10-16(2)24(15)30-19(5)22-13-21(26(27,28)29)14-23(32-22)20(6)31-25-17(3)11-8-12-18(25)4;;;/h7-14H,1-6H3;2*1H;/q;;;+2/p-2/b30-19+,31-20+;;;.
What are the key properties of dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine?
dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine has a molecular weight of 564.26 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine is sourced from PubChem (CID 58927248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).