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

C24H22Cl2F3FeN3 — CID 58927597

IUPACdichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine
SMILESC/C(=N\c1ccccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2ccccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C24H22F3N3.2ClH.Fe/c1-15-9-5-7-11-20(15)28-17(3)22-13-19(24(25,26)27)14-23(30-22)18(4)29-21-12-8-6-10-16(21)2;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b28-17+,29-18+;;;
InChIKeyCRPAUHUSFSHJJB-FUTCBIPQSA-L
MW536.21 g/mol
LogP8.38
Rot. Bonds4

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

dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine (PubChem CID 58927597) has the molecular formula C24H22Cl2F3FeN3 and a molecular weight of 536.21 g/mol. Its IUPAC name is dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine
PubChem CID58927597
Molecular FormulaC24H22Cl2F3FeN3
Molecular Weight536.21 g/mol
Exact Mass535.05
IUPAC Namedichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine
SMILESC/C(=N\c1ccccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2ccccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C24H22F3N3.2ClH.Fe/c1-15-9-5-7-11-20(15)28-17(3)22-13-19(24(25,26)27)14-23(30-22)18(4)29-21-12-8-6-10-16(21)2;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b28-17+,29-18+;;;
InChIKeyCRPAUHUSFSHJJB-FUTCBIPQSA-L
XLogP8.38
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.21
LogP ≤ 58.38
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-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine (CID 58927597) is dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine is C/C(=N\c1ccccc1C)c1cc(C(F)(F)F)cc(/C(C)=N/c2ccccc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine?
The InChIKey is CRPAUHUSFSHJJB-FUTCBIPQSA-L. The full InChI is InChI=1S/C24H22F3N3.2ClH.Fe/c1-15-9-5-7-11-20(15)28-17(3)22-13-19(24(25,26)27)14-23(30-22)18(4)29-21-12-8-6-10-16(21)2;;;/h5-14H,1-4H3;2*1H;/q;;;+2/p-2/b28-17+,29-18+;;;.
What are the key properties of dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine?
dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine has a molecular weight of 536.21 g/mol, XLogP of 8.38, 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-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)ethanimine is sourced from PubChem (CID 58927597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).