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

C45H42N12O15Sm+3 — CID 139213303

IUPACtris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)
SMILESCCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.[Sm+3]
InChIInChI=1S/3C15H14N4O5.Sm/c3*1-2-17-14(20)11-5-9(6-12(18-11)15(21)22)8-3-4-10(16)13(7-8)19(23)24;/h3*3-7H,2,16H2,1H3,(H,17,20)(H,21,22);/q;;;+3
InChIKeyOGDAABWXYGKBPJ-UHFFFAOYSA-N
MW1141.26 g/mol
LogP5.06
Rot. Bonds15

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

tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+) (PubChem CID 139213303) has the molecular formula C45H42N12O15Sm+3 and a molecular weight of 1141.26 g/mol. Its IUPAC name is tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+).

Molecular Properties

Compound Nametris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)
PubChem CID139213303
Molecular FormulaC45H42N12O15Sm+3
Molecular Weight1141.26 g/mol
Exact Mass1142.21
IUPAC Nametris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)
SMILESCCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.[Sm+3]
InChIInChI=1S/3C15H14N4O5.Sm/c3*1-2-17-14(20)11-5-9(6-12(18-11)15(21)22)8-3-4-10(16)13(7-8)19(23)24;/h3*3-7H,2,16H2,1H3,(H,17,20)(H,21,22);/q;;;+3
InChIKeyOGDAABWXYGKBPJ-UHFFFAOYSA-N
XLogP5.06
TPSA445.35 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.26
LogP ≤ 55.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)?
The IUPAC name of tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+) (CID 139213303) is tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+).
What is the SMILES notation for tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)?
The canonical SMILES for tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+) is CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)c([N+](=O)[O-])c2)cc(C(=O)O)n1.[Sm+3].
What is the InChIKey of tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)?
The InChIKey is OGDAABWXYGKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H14N4O5.Sm/c3*1-2-17-14(20)11-5-9(6-12(18-11)15(21)22)8-3-4-10(16)13(7-8)19(23)24;/h3*3-7H,2,16H2,1H3,(H,17,20)(H,21,22);/q;;;+3.
What are the key properties of tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)?
tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+) has a molecular weight of 1141.26 g/mol, XLogP of 5.06, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+) is sourced from PubChem (CID 139213303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).