neodymium(3+);tris(pyridine-3-carboxylate)

C18H12N3NdO6 — CID 27903

IUPACneodymium(3+);tris(pyridine-3-carboxylate)
SMILESO=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[Nd+3]
InChIInChI=1S/3C6H5NO2.Nd/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
InChIKeySMPBKCQWNWTBQU-UHFFFAOYSA-K
MW510.55 g/mol
LogP-1.66
Rot. Bonds3

About neodymium(3+);tris(pyridine-3-carboxylate)

neodymium(3+);tris(pyridine-3-carboxylate) (PubChem CID 27903) has the molecular formula C18H12N3NdO6 and a molecular weight of 510.55 g/mol. Its IUPAC name is neodymium(3+);tris(pyridine-3-carboxylate).

Molecular Properties

Compound Nameneodymium(3+);tris(pyridine-3-carboxylate)
PubChem CID27903
Molecular FormulaC18H12N3NdO6
Molecular Weight510.55 g/mol
Exact Mass507.98
IUPAC Nameneodymium(3+);tris(pyridine-3-carboxylate)
SMILESO=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[Nd+3]
InChIInChI=1S/3C6H5NO2.Nd/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
InChIKeySMPBKCQWNWTBQU-UHFFFAOYSA-K
XLogP-1.66
TPSA159.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris(pyridine-3-carboxylate)?
The IUPAC name of neodymium(3+);tris(pyridine-3-carboxylate) (CID 27903) is neodymium(3+);tris(pyridine-3-carboxylate).
What is the SMILES notation for neodymium(3+);tris(pyridine-3-carboxylate)?
The canonical SMILES for neodymium(3+);tris(pyridine-3-carboxylate) is O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[Nd+3].
What is the InChIKey of neodymium(3+);tris(pyridine-3-carboxylate)?
The InChIKey is SMPBKCQWNWTBQU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5NO2.Nd/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3.
What are the key properties of neodymium(3+);tris(pyridine-3-carboxylate)?
neodymium(3+);tris(pyridine-3-carboxylate) has a molecular weight of 510.55 g/mol, XLogP of -1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(pyridine-3-carboxylate) is sourced from PubChem (CID 27903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).