neodymium(3+);tris(9H-xanthene-1-carboxylate)

C42H27NdO9 — CID 173018379

IUPACneodymium(3+);tris(9H-xanthene-1-carboxylate)
SMILESO=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.[Nd+3]
InChIInChI=1S/3C14H10O3.Nd/c3*15-14(16)10-5-3-7-13-11(10)8-9-4-1-2-6-12(9)17-13;/h3*1-7H,8H2,(H,15,16);/q;;;+3/p-3
InChIKeyWARSTFBCBAUAEU-UHFFFAOYSA-K
MW819.91 g/mol
LogP5.24
Rot. Bonds3

About neodymium(3+);tris(9H-xanthene-1-carboxylate)

neodymium(3+);tris(9H-xanthene-1-carboxylate) (PubChem CID 173018379) has the molecular formula C42H27NdO9 and a molecular weight of 819.91 g/mol. Its IUPAC name is neodymium(3+);tris(9H-xanthene-1-carboxylate).

Molecular Properties

Compound Nameneodymium(3+);tris(9H-xanthene-1-carboxylate)
PubChem CID173018379
Molecular FormulaC42H27NdO9
Molecular Weight819.91 g/mol
Exact Mass817.07
IUPAC Nameneodymium(3+);tris(9H-xanthene-1-carboxylate)
SMILESO=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.[Nd+3]
InChIInChI=1S/3C14H10O3.Nd/c3*15-14(16)10-5-3-7-13-11(10)8-9-4-1-2-6-12(9)17-13;/h3*1-7H,8H2,(H,15,16);/q;;;+3/p-3
InChIKeyWARSTFBCBAUAEU-UHFFFAOYSA-K
XLogP5.24
TPSA148.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris(9H-xanthene-1-carboxylate)?
The IUPAC name of neodymium(3+);tris(9H-xanthene-1-carboxylate) (CID 173018379) is neodymium(3+);tris(9H-xanthene-1-carboxylate).
What is the SMILES notation for neodymium(3+);tris(9H-xanthene-1-carboxylate)?
The canonical SMILES for neodymium(3+);tris(9H-xanthene-1-carboxylate) is O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.[Nd+3].
What is the InChIKey of neodymium(3+);tris(9H-xanthene-1-carboxylate)?
The InChIKey is WARSTFBCBAUAEU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H10O3.Nd/c3*15-14(16)10-5-3-7-13-11(10)8-9-4-1-2-6-12(9)17-13;/h3*1-7H,8H2,(H,15,16);/q;;;+3/p-3.
What are the key properties of neodymium(3+);tris(9H-xanthene-1-carboxylate)?
neodymium(3+);tris(9H-xanthene-1-carboxylate) has a molecular weight of 819.91 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(9H-xanthene-1-carboxylate) is sourced from PubChem (CID 173018379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).