acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine

C23H22Cl2N4Ru — CID 139238297

IUPACacetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine
SMILESC/C(=N\c1ccccc1)c1cccc(/C(C)=N/c2ccccc2)n1.CC#N.Cl[Ru]Cl
InChIInChI=1S/C21H19N3.C2H3N.2ClH.Ru/c1-16(22-18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)23-19-12-7-4-8-13-19;1-2-3;;;/h3-15H,1-2H3;1H3;2*1H;/q;;;;+2/p-2/b22-16+,23-17+;;;;
InChIKeyPACNSUSDAFYKPO-FFTATXDDSA-L
MW526.43 g/mol
LogP7.27
Rot. Bonds4

About acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine

acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine (PubChem CID 139238297) has the molecular formula C23H22Cl2N4Ru and a molecular weight of 526.43 g/mol. Its IUPAC name is acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine.

Molecular Properties

Compound Nameacetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine
PubChem CID139238297
Molecular FormulaC23H22Cl2N4Ru
Molecular Weight526.43 g/mol
Exact Mass526.03
IUPAC Nameacetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine
SMILESC/C(=N\c1ccccc1)c1cccc(/C(C)=N/c2ccccc2)n1.CC#N.Cl[Ru]Cl
InChIInChI=1S/C21H19N3.C2H3N.2ClH.Ru/c1-16(22-18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)23-19-12-7-4-8-13-19;1-2-3;;;/h3-15H,1-2H3;1H3;2*1H;/q;;;;+2/p-2/b22-16+,23-17+;;;;
InChIKeyPACNSUSDAFYKPO-FFTATXDDSA-L
XLogP7.27
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(C-methyl-N-phenylcarbonimidoyl)pyridine-2-carboxylic acid
CID 118860122
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-phenylethanimine;dichlorocobalt
CID 140748189
1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride
CID 173243751
cobalt(3+);1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methylphenyl)ethanimine;trichloride
CID 173244874
1-[4-methyl-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;neodymium(3+);trichloride
CID 173244518
cobalt(3+);1-[4-methyl-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;trichloride
CID 173244755
4-[1-[6-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylaniline
CID 90737220
dibromonickel;N-(4-fluorophenyl)-1-[6-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 140582338
bis(dichloroiron);N-(4-methylphenyl)-1-[6-[C-methyl-N-[2,3,5,6-tetramethyl-4-[1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]carbonimidoyl]-2-pyridinyl]ethanimine
CID 59979082
ethane;1-[6-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 158021685

Frequently Asked Questions

What is the IUPAC name of acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine?
The IUPAC name of acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine (CID 139238297) is acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine.
What is the SMILES notation for acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine?
The canonical SMILES for acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine is C/C(=N\c1ccccc1)c1cccc(/C(C)=N/c2ccccc2)n1.CC#N.Cl[Ru]Cl.
What is the InChIKey of acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine?
The InChIKey is PACNSUSDAFYKPO-FFTATXDDSA-L. The full InChI is InChI=1S/C21H19N3.C2H3N.2ClH.Ru/c1-16(22-18-10-5-3-6-11-18)20-14-9-15-21(24-20)17(2)23-19-12-7-4-8-13-19;1-2-3;;;/h3-15H,1-2H3;1H3;2*1H;/q;;;;+2/p-2/b22-16+,23-17+;;;;.
What are the key properties of acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine?
acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine has a molecular weight of 526.43 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dichlororuthenium;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine is sourced from PubChem (CID 139238297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).