1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride

C35H46Cl3FeN3 — CID 70011558

IUPAC1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride
SMILESCCCCc1cccc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C35H46ClN3.2ClH.Fe/c1-5-9-15-27-19-13-20-28(16-10-6-2)34(27)37-25-32-23-31(36)24-33(39-32)26-38-35-29(17-11-7-3)21-14-22-30(35)18-12-8-4;;;/h13-14,19-26H,5-12,15-18H2,1-4H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;
InChIKeySVRAKIXCZLGWMO-PUFQMEASSA-L
MW670.98 g/mol
LogP4.61
Rot. Bonds16

About 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride

1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride (PubChem CID 70011558) has the molecular formula C35H46Cl3FeN3 and a molecular weight of 670.98 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride
PubChem CID70011558
Molecular FormulaC35H46Cl3FeN3
Molecular Weight670.98 g/mol
Exact Mass669.21
IUPAC Name1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride
SMILESCCCCc1cccc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C35H46ClN3.2ClH.Fe/c1-5-9-15-27-19-13-20-28(16-10-6-2)34(27)37-25-32-23-31(36)24-33(39-32)26-38-35-29(17-11-7-3)21-14-22-30(35)18-12-8-4;;;/h13-14,19-26H,5-12,15-18H2,1-4H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;
InChIKeySVRAKIXCZLGWMO-PUFQMEASSA-L
XLogP4.61
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.98
LogP ≤ 54.61
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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Related Compounds

1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride
CID 70015315
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
CID 173243871
N-(2,6-dibutylphenyl)-1-[6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium(2+);dichloride
CID 173244597
1-[4-chloro-6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-diethylphenyl)methanimine;cobalt(2+);dichloride
CID 70014357
N-(2,6-dibutylphenyl)-1-[6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 70011433
cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride
CID 70013740
N-(2,4,6-tributylphenyl)-1-[6-[(2,4,6-tributylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
CID 173243593
1-[4-chloro-6-[(2,6-dimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)methanimine;neodymium(3+);trichloride
CID 173243115
1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride
CID 173245280
N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
CID 70014772
1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride
CID 173243533
cobalt(3+);N-(2,4,6-tripropylphenyl)-1-[6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 70012064

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride?
The IUPAC name of 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride (CID 70011558) is 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride.
What is the SMILES notation for 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride?
The canonical SMILES for 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride is CCCCc1cccc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride?
The InChIKey is SVRAKIXCZLGWMO-PUFQMEASSA-L. The full InChI is InChI=1S/C35H46ClN3.2ClH.Fe/c1-5-9-15-27-19-13-20-28(16-10-6-2)34(27)37-25-32-23-31(36)24-33(39-32)26-38-35-29(17-11-7-3)21-14-22-30(35)18-12-8-4;;;/h13-14,19-26H,5-12,15-18H2,1-4H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;.
What are the key properties of 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride?
1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride has a molecular weight of 670.98 g/mol, XLogP of 4.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride is sourced from PubChem (CID 70011558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).