1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride

C38H53Cl3N3Nd — CID 173243696

IUPAC1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride
SMILESCCCc1cc(CCC)c(/N=C/c2cc(C)cc(/C=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C38H53N3.3ClH.Nd/c1-8-14-29-22-31(16-10-3)37(32(23-29)17-11-4)39-26-35-20-28(7)21-36(41-35)27-40-38-33(18-12-5)24-30(15-9-2)25-34(38)19-13-6;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;
InChIKeyYGBBQSOQXKHGIH-OWSUTXTASA-K
MW802.46 g/mol
LogP1.62
Rot. Bonds16

About 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride

1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride (PubChem CID 173243696) has the molecular formula C38H53Cl3N3Nd and a molecular weight of 802.46 g/mol. Its IUPAC name is 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride.

Molecular Properties

Compound Name1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride
PubChem CID173243696
Molecular FormulaC38H53Cl3N3Nd
Molecular Weight802.46 g/mol
Exact Mass798.24
IUPAC Name1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride
SMILESCCCc1cc(CCC)c(/N=C/c2cc(C)cc(/C=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C38H53N3.3ClH.Nd/c1-8-14-29-22-31(16-10-3)37(32(23-29)17-11-4)39-26-35-20-28(7)21-36(41-35)27-40-38-33(18-12-5)24-30(15-9-2)25-34(38)19-13-6;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;
InChIKeyYGBBQSOQXKHGIH-OWSUTXTASA-K
XLogP1.62
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt(3+);N-(2,4,6-tripropylphenyl)-1-[6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 70012064
1-[4-chloro-6-[(4-methyl-2,6-dipropylphenyl)iminomethyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)methanimine;vanadium;trichloride
CID 173242905
cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride
CID 70013740
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
CID 173243871
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;iron(2+);dichloride
CID 70015315
N-(2,4,6-tributylphenyl)-1-[6-[(2,4,6-tributylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
CID 173243593
N-(2,6-diethyl-4-methylphenyl)-1-[6-[(2,6-diethyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 70011747
1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
CID 70012820
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-methyl-2-pyridinyl]methanimine;neodymium(3+);trichloride
CID 173243069
1-[4-chloro-6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-diethylphenyl)methanimine;cobalt(2+);dichloride
CID 70014357
N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
CID 70014771
1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride
CID 70011558

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride?
The IUPAC name of 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride (CID 173243696) is 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride.
What is the SMILES notation for 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride?
The canonical SMILES for 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride is CCCc1cc(CCC)c(/N=C/c2cc(C)cc(/C=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride?
The InChIKey is YGBBQSOQXKHGIH-OWSUTXTASA-K. The full InChI is InChI=1S/C38H53N3.3ClH.Nd/c1-8-14-29-22-31(16-10-3)37(32(23-29)17-11-4)39-26-35-20-28(7)21-36(41-35)27-40-38-33(18-12-5)24-30(15-9-2)25-34(38)19-13-6;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;.
What are the key properties of 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride?
1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride has a molecular weight of 802.46 g/mol, XLogP of 1.62, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)methanimine;neodymium(3+);trichloride is sourced from PubChem (CID 173243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).