disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C24H23EuF3N2Na2O8S3 — CID 58667415

About disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667415) has the molecular formula C24H23EuF3N2Na2O8S3 and a molecular weight of 818.59 g/mol. Its IUPAC name is disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• PubChem CID: 58667415
• Molecular Formula: C24H23EuF3N2Na2O8S3
• Molecular Weight: 818.59 g/mol
• Exact Mass: 818.96
• IUPAC Name: disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• SMILES: Cc1cc(CS(=O)(=O)[O-])c2ccc3c(CS(=O)(=O)[O-])cc(C)nc3c2n1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C16H16N2O6S2.C8H9F3O2S.Eu.2Na/c1-9-5-11(7-25(19,20)21)13-3-4-14-12(8-26(22,23)24)6-10(2)18-16(14)15(13)17-9;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-6H,7-8H2,1-2H3,(H,19,20,21)(H,22,23,24);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2
• InChIKey: GBCPXTPLNTWXLE-UHFFFAOYSA-L
• XLogP: -2.41
• TPSA: 180.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.59
LogP ≤ 5	-2.41
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The IUPAC name of disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667415) is disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

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

The canonical SMILES for disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is Cc1cc(CS(=O)(=O)[O-])c2ccc3c(CS(=O)(=O)[O-])cc(C)nc3c2n1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+].

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

The InChIKey is GBCPXTPLNTWXLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H16N2O6S2.C8H9F3O2S.Eu.2Na/c1-9-5-11(7-25(19,20)21)13-3-4-14-12(8-26(22,23)24)6-10(2)18-16(14)15(13)17-9;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-6H,7-8H2,1-2H3,(H,19,20,21)(H,22,23,24);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2.

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

disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 818.59 g/mol, XLogP of -2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).