tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)

C45H39N9O15Sm+3 — CID 139213297

IUPACtris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)
SMILESCCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.[Sm+3]
InChIInChI=1S/3C15H13N3O5.Sm/c3*1-2-16-14(19)12-7-10(8-13(17-12)15(20)21)9-3-5-11(6-4-9)18(22)23;/h3*3-8H,2H2,1H3,(H,16,19)(H,20,21);/q;;;+3
InChIKeyQWRYFHJRNFVYJY-UHFFFAOYSA-N
MW1096.21 g/mol
LogP6.31
Rot. Bonds15

About tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)

tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+) (PubChem CID 139213297) has the molecular formula C45H39N9O15Sm+3 and a molecular weight of 1096.21 g/mol. Its IUPAC name is tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+).

Molecular Properties

Compound Nametris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)
PubChem CID139213297
Molecular FormulaC45H39N9O15Sm+3
Molecular Weight1096.21 g/mol
Exact Mass1097.17
IUPAC Nametris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)
SMILESCCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.[Sm+3]
InChIInChI=1S/3C15H13N3O5.Sm/c3*1-2-16-14(19)12-7-10(8-13(17-12)15(20)21)9-3-5-11(6-4-9)18(22)23;/h3*3-8H,2H2,1H3,(H,16,19)(H,20,21);/q;;;+3
InChIKeyQWRYFHJRNFVYJY-UHFFFAOYSA-N
XLogP6.31
TPSA367.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.21
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)?
The IUPAC name of tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+) (CID 139213297) is tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+).
What is the SMILES notation for tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)?
The canonical SMILES for tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+) is CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)n1.[Sm+3].
What is the InChIKey of tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)?
The InChIKey is QWRYFHJRNFVYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H13N3O5.Sm/c3*1-2-16-14(19)12-7-10(8-13(17-12)15(20)21)9-3-5-11(6-4-9)18(22)23;/h3*3-8H,2H2,1H3,(H,16,19)(H,20,21);/q;;;+3.
What are the key properties of tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)?
tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+) has a molecular weight of 1096.21 g/mol, XLogP of 6.31, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+) is sourced from PubChem (CID 139213297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).