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

C36H31EuF3N2Na2O8S3 — CID 58667413

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

disodium;[2,9-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667413) has the molecular formula C36H31EuF3N2Na2O8S3 and a molecular weight of 970.79 g/mol. Its IUPAC name is disodium;[2,9-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• PubChem CID: 58667413
• Molecular Formula: C36H31EuF3N2Na2O8S3
• Molecular Weight: 970.79 g/mol
• Exact Mass: 971.02
• IUPAC Name: disodium;[2,9-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• SMILES: Cc1ccc(-c2cc(CS(=O)(=O)[O-])c3ccc4c(CS(=O)(=O)[O-])cc(-c5ccc(C)cc5)nc4c3n2)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C28H24N2O6S2.C8H9F3O2S.Eu.2Na/c1-17-3-7-19(8-4-17)25-13-21(15-37(31,32)33)23-11-12-24-22(16-38(34,35)36)14-26(30-28(24)27(23)29-25)20-9-5-18(2)6-10-20;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-14H,15-16H2,1-2H3,(H,31,32,33)(H,34,35,36);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2
• InChIKey: DWORGOIMUOWOLX-UHFFFAOYSA-L
• XLogP: 0.93
• TPSA: 180.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.79
LogP ≤ 5	0.93
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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667413) is disodium;[2,9-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is Cc1ccc(-c2cc(CS(=O)(=O)[O-])c3ccc4c(CS(=O)(=O)[O-])cc(-c5ccc(C)cc5)nc4c3n2)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+].

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

The InChIKey is DWORGOIMUOWOLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N2O6S2.C8H9F3O2S.Eu.2Na/c1-17-3-7-19(8-4-17)25-13-21(15-37(31,32)33)23-11-12-24-22(16-38(34,35)36)14-26(30-28(24)27(23)29-25)20-9-5-18(2)6-10-20;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-14H,15-16H2,1-2H3,(H,31,32,33)(H,34,35,36);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2.

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

disodium;[2,9-bis(4-methylphenyl)-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 970.79 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2,9-bis(4-methylphenyl)-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 58667413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).