tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)

C85H57Dy3N6O21 — CID 139157212

About tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)

tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline) (PubChem CID 139157212) has the molecular formula C85H57Dy3N6O21 and a molecular weight of 1985.91 g/mol. Its IUPAC name is tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline).

Molecular Properties

• Compound Name: tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)
• PubChem CID: 139157212
• Molecular Formula: C85H57Dy3N6O21
• Molecular Weight: 1985.91 g/mol
• Exact Mass: 1989.15
• IUPAC Name: tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)
• SMILES: O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Dy+3].[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/3C12H8N2.7C7H6O3.3Dy/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7*8-6-4-2-1-3-5(6)7(9)10;;;/h3*1-8H;7*1-4,8H,(H,9,10);;;/q;;;;;;;;;;3*+3/p-9
• InChIKey: VUVUTWQANVCSKM-UHFFFAOYSA-E
• XLogP: 5.37
• TPSA: 505.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 7
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)?

The IUPAC name of tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline) (CID 139157212) is tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline).

What is the SMILES notation for tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)?

The canonical SMILES for tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline) is O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Dy+3].[Dy+3].[Dy+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)?

The InChIKey is VUVUTWQANVCSKM-UHFFFAOYSA-E. The full InChI is InChI=1S/3C12H8N2.7C7H6O3.3Dy/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7*8-6-4-2-1-3-5(6)7(9)10;;;/h3*1-8H;7*1-4,8H,(H,9,10);;;/q;;;;;;;;;;3*+3/p-9.

What are the key properties of tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)?

tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline) has a molecular weight of 1985.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline) is sourced from PubChem (CID 139157212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).