disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

C40H31EuF3N2Na2O8S2 — CID 58667395

About disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (PubChem CID 58667395) has the molecular formula C40H31EuF3N2Na2O8S2 and a molecular weight of 986.77 g/mol. Its IUPAC name is disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
• PubChem CID: 58667395
• Molecular Formula: C40H31EuF3N2Na2O8S2
• Molecular Weight: 986.77 g/mol
• Exact Mass: 987.05
• IUPAC Name: disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
• SMILES: Cc1cc(-c2ccc(OS(=O)[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C26H20N2O6S2.C14H13F3O2.Eu.2Na/c1-15-13-23(17-3-7-19(8-4-17)34-35(29)30)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(31,32)33;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;;;/h3-14H,1-2H3,(H,29,30)(H,31,32,33);1-7,12-13,18-19H,8H2;;;/q;;;2*+1/p-2
• InChIKey: VVDVDWHKNPRSBO-UHFFFAOYSA-L
• XLogP: 2.01
• TPSA: 172.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	986.77
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?

The IUPAC name of disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (CID 58667395) is disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.

What is the SMILES notation for disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?

The canonical SMILES for disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is Cc1cc(-c2ccc(OS(=O)[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.[Eu].[Na+].[Na+].

What is the InChIKey of disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?

The InChIKey is VVDVDWHKNPRSBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2O6S2.C14H13F3O2.Eu.2Na/c1-15-13-23(17-3-7-19(8-4-17)34-35(29)30)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(31,32)33;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;;;/h3-14H,1-2H3,(H,29,30)(H,31,32,33);1-7,12-13,18-19H,8H2;;;/q;;;2*+1/p-2.

What are the key properties of disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?

disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol has a molecular weight of 986.77 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).