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

C51H48N6O9Sm — CID 139213304

IUPACtris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESC=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.[Sm]
InChIInChI=1S/3C17H16N2O3.Sm/c3*1-3-11-5-7-12(8-6-11)13-9-14(16(20)18-4-2)19-15(10-13)17(21)22;/h3*3,5-10H,1,4H2,2H3,(H,18,20)(H,21,22);
InChIKeyWJDYDQZKOHRPFO-UHFFFAOYSA-N
MW1039.34 g/mol
LogP8.52
Rot. Bonds15

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

tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213304) has the molecular formula C51H48N6O9Sm and a molecular weight of 1039.34 g/mol. Its IUPAC name is tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213304
Molecular FormulaC51H48N6O9Sm
Molecular Weight1039.34 g/mol
Exact Mass1040.27
IUPAC Nametris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESC=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.[Sm]
InChIInChI=1S/3C17H16N2O3.Sm/c3*1-3-11-5-7-12(8-6-11)13-9-14(16(20)18-4-2)19-15(10-13)17(21)22;/h3*3,5-10H,1,4H2,2H3,(H,18,20)(H,21,22);
InChIKeyWJDYDQZKOHRPFO-UHFFFAOYSA-N
XLogP8.52
TPSA237.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.34
LogP ≤ 58.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 176734391
6-(Ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 139213284
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
6-[(1-Carboxy-2-phenylethyl)carbamoyl]pyridine-2-carboxylic acid
CID 44369911
4-{3-Fluoro-3-[2-methyl-6-(3-trifluoromethyl-benzylcarbamoyl)-pyridin-4-yl]-propyl}-benzoic acid
CID 11496553
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 11591282
4-[3-[2-[(3,4-Difluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]-3,3-difluoropropyl]benzoic acid
CID 69242798
4-[4,4-Difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]butyl]benzoic acid
CID 69243026
4-[3-Fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
CID 69244531

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213304) is tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.C=Cc1ccc(-c2cc(C(=O)O)nc(C(=O)NCC)c2)cc1.[Sm].
What is the InChIKey of tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is WJDYDQZKOHRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H16N2O3.Sm/c3*1-3-11-5-7-12(8-6-11)13-9-14(16(20)18-4-2)19-15(10-13)17(21)22;/h3*3,5-10H,1,4H2,2H3,(H,18,20)(H,21,22);.
What are the key properties of tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1039.34 g/mol, XLogP of 8.52, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).