tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

C45H45N9O9Sm — CID 139213306

IUPACtris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C15H15N3O3.Sm/c3*1-2-17-14(19)12-7-10(8-13(18-12)15(20)21)9-3-5-11(16)6-4-9;/h3*3-8H,2,16H2,1H3,(H,17,19)(H,20,21);
InChIKeyLJOJFHWLMAHOCX-UHFFFAOYSA-N
MW1006.27 g/mol
LogP5.34
Rot. Bonds12

About tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213306) has the molecular formula C45H45N9O9Sm and a molecular weight of 1006.27 g/mol. Its IUPAC name is tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213306
Molecular FormulaC45H45N9O9Sm
Molecular Weight1006.27 g/mol
Exact Mass1007.25
IUPAC Nametris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C15H15N3O3.Sm/c3*1-2-17-14(19)12-7-10(8-13(18-12)15(20)21)9-3-5-11(16)6-4-9;/h3*3-8H,2,16H2,1H3,(H,17,19)(H,20,21);
InChIKeyLJOJFHWLMAHOCX-UHFFFAOYSA-N
XLogP5.34
TPSA315.93 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001006.27
LogP ≤ 55.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(2-Phenylacetamido)phenyl)pyridine-2,6-dicarboxylic acid
CID 137658451
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 89103939
bis[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;2-N-[[2-(2-cyanophenyl)phenyl]methyl]-6-N-[3-methyl-5-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide;6-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane
CID 160833534
4-[4-[[4-(1-Cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]benzoic acid
CID 44215521
6-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155783393
2-N,6-N-bis[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 11801463
2,2'-bipyridine-6,6'-dicarboxylic acid N,N'-bis(4-hexylphenyl)amide
CID 132275939
6-((1-(Naphthalen-2-yl)ethyl)carbamoyl)picolinic acid
CID 139044290

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213306) is tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)cc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is LJOJFHWLMAHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H15N3O3.Sm/c3*1-2-17-14(19)12-7-10(8-13(18-12)15(20)21)9-3-5-11(16)6-4-9;/h3*3-8H,2,16H2,1H3,(H,17,19)(H,20,21);.
What are the key properties of tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1006.27 g/mol, XLogP of 5.34, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).