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

C₄₂H₂₇NdO₉ — CID 173018379

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 Name: Neodymium(3+);tris(9H-xanthene-1-carboxylate)
• PubChem CID: 173018379
• Molecular Formula: C₄₂H₂₇NdO₉
• Molecular Weight: 819.91 g/mol
• Exact Mass: 817.07
• IUPAC Name: neodymium(3+);tris(9H-xanthene-1-carboxylate)
• SMILES: O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.O=C([O-])c1cccc2c1Cc1ccccc1O2.[Nd+3]
• InChI: 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
• InChIKey: WARSTFBCBAUAEU-UHFFFAOYSA-K
• XLogP: 5.24
• TPSA: 148.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.91
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 173018379 — identifiers, structure, computed properties (public domain)

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