disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol

C33H24EuF3N3Na2O8S2 — CID 58667406

About disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol

disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol (PubChem CID 58667406) has the molecular formula C33H24EuF3N3Na2O8S2 and a molecular weight of 909.64 g/mol. Its IUPAC name is disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol
• PubChem CID: 58667406
• Molecular Formula: C33H24EuF3N3Na2O8S2
• Molecular Weight: 909.64 g/mol
• Exact Mass: 910.00
• IUPAC Name: disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol
• SMILES: O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1cccnc1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C24H16N2O6S2.C9H10F3NO2.Eu.2Na/c27-33(28)32-17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(29,30)31;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;;;/h1-14H,(H,27,28)(H,29,30,31);1-3,5,7-8,14-15H,4H2;;;/q;;;2*+1/p-2
• InChIKey: JDCAJAQHUQWKFG-UHFFFAOYSA-L
• XLogP: -0.37
• TPSA: 185.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.64
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol?

The IUPAC name of disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol (CID 58667406) is disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol.

What is the SMILES notation for disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol?

The canonical SMILES for disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol is O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1cccnc1.[Eu].[Na+].[Na+].

What is the InChIKey of disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol?

The InChIKey is JDCAJAQHUQWKFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O6S2.C9H10F3NO2.Eu.2Na/c27-33(28)32-17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(29,30)31;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;;;/h1-14H,(H,27,28)(H,29,30,31);1-3,5,7-8,14-15H,4H2;;;/q;;;2*+1/p-2.

What are the key properties of disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol?

disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol has a molecular weight of 909.64 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol is sourced from PubChem (CID 58667406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).