N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride

C27H31Cl3FeN3 — CID 70014772

IUPACN-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
SMILESCCc1cccc(CC)c1/N=C/c1cccc(/C=N/c2c(CC)cccc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C27H31N3.3ClH.Fe/c1-5-20-12-9-13-21(6-2)26(20)28-18-24-16-11-17-25(30-24)19-29-27-22(7-3)14-10-15-23(27)8-4;;;;/h9-19H,5-8H2,1-4H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;
InChIKeyOIYCDONYJKVZMK-ILCGJTRWSA-K
MW559.77 g/mol
LogP-2.16
Rot. Bonds8

About N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride

N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride (PubChem CID 70014772) has the molecular formula C27H31Cl3FeN3 and a molecular weight of 559.77 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
PubChem CID70014772
Molecular FormulaC27H31Cl3FeN3
Molecular Weight559.77 g/mol
Exact Mass558.09
IUPAC NameN-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
SMILESCCc1cccc(CC)c1/N=C/c1cccc(/C=N/c2c(CC)cccc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C27H31N3.3ClH.Fe/c1-5-20-12-9-13-21(6-2)26(20)28-18-24-16-11-17-25(30-24)19-29-27-22(7-3)14-10-15-23(27)8-4;;;;/h9-19H,5-8H2,1-4H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;
InChIKeyOIYCDONYJKVZMK-ILCGJTRWSA-K
XLogP-2.16
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.77
LogP ≤ 5-2.16
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 N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride?
The IUPAC name of N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride (CID 70014772) is N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride?
The canonical SMILES for N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride is CCc1cccc(CC)c1/N=C/c1cccc(/C=N/c2c(CC)cccc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride?
The InChIKey is OIYCDONYJKVZMK-ILCGJTRWSA-K. The full InChI is InChI=1S/C27H31N3.3ClH.Fe/c1-5-20-12-9-13-21(6-2)26(20)28-18-24-16-11-17-25(30-24)19-29-27-22(7-3)14-10-15-23(27)8-4;;;;/h9-19H,5-8H2,1-4H3;3*1H;/q;;;;+3/p-3/b28-18+,29-19+;;;;.
What are the key properties of N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride?
N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride has a molecular weight of 559.77 g/mol, XLogP of -2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride is sourced from PubChem (CID 70014772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).