sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol

C35H28EuF3N2NaO5S — CID 58667440

About sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol

sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol (PubChem CID 58667440) has the molecular formula C35H28EuF3N2NaO5S and a molecular weight of 820.63 g/mol. Its IUPAC name is sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol.

Molecular Properties

• Compound Name: sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol
• PubChem CID: 58667440
• Molecular Formula: C35H28EuF3N2NaO5S
• Molecular Weight: 820.63 g/mol
• Exact Mass: 821.08
• IUPAC Name: sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol
• SMILES: Cc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1ccccc1.[Eu].[Na+]
• InChI: InChI=1S/C25H18N2O3S.C10H11F3O2.Eu.Na/c1-16-2-4-17(5-3-16)20-12-14-26-24-22(20)10-11-23-21(13-15-27-25(23)24)18-6-8-19(9-7-18)30-31(28)29;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2-15H,1H3,(H,28,29);1-5,8-9,14-15H,6H2;;/q;;;+1/p-1
• InChIKey: NJXBMYLYDRGHRQ-UHFFFAOYSA-M
• XLogP: 4.64
• TPSA: 115.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	820.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol?

The IUPAC name of sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol (CID 58667440) is sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol.

What is the SMILES notation for sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol?

The canonical SMILES for sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol is Cc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1ccccc1.[Eu].[Na+].

What is the InChIKey of sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol?

The InChIKey is NJXBMYLYDRGHRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18N2O3S.C10H11F3O2.Eu.Na/c1-16-2-4-17(5-3-16)20-12-14-26-24-22(20)10-11-23-21(13-15-27-25(23)24)18-6-8-19(9-7-18)30-31(28)29;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2-15H,1H3,(H,28,29);1-5,8-9,14-15H,6H2;;/q;;;+1/p-1.

What are the key properties of sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol?

sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol has a molecular weight of 820.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol is sourced from PubChem (CID 58667440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).