tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

C38H25EuF3N2Na4O14S4 — CID 58667397

IUPACtetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
SMILESO=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4S(=O)(=O)[O-])ccnc23)c(S(=O)(=O)[O-])c1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.[Eu].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16N2O12S4.C14H13F3O2.Eu.4Na/c27-39(28)37-13-1-3-17(21(11-13)41(31,32)33)15-7-9-25-23-19(15)5-6-20-16(8-10-26-24(20)23)18-4-2-14(38-40(29)30)12-22(18)42(34,35)36;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;;;;;/h1-12H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36);1-7,12-13,18-19H,8H2;;;;;/q;;;4*+1/p-4
InChIKeyWBYNWLLRRFLDCH-UHFFFAOYSA-J
MW1162.80 g/mol
LogP-6.53
Rot. Bonds11

About tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (PubChem CID 58667397) has the molecular formula C38H25EuF3N2Na4O14S4 and a molecular weight of 1162.80 g/mol. Its IUPAC name is tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Nametetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
PubChem CID58667397
Molecular FormulaC38H25EuF3N2Na4O14S4
Molecular Weight1162.80 g/mol
Exact Mass1162.89
IUPAC Nametetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
SMILESO=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4S(=O)(=O)[O-])ccnc23)c(S(=O)(=O)[O-])c1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.[Eu].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16N2O12S4.C14H13F3O2.Eu.4Na/c27-39(28)37-13-1-3-17(21(11-13)41(31,32)33)15-7-9-25-23-19(15)5-6-20-16(8-10-26-24(20)23)18-4-2-14(38-40(29)30)12-22(18)42(34,35)36;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;;;;;/h1-12H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36);1-7,12-13,18-19H,8H2;;;;;/q;;;4*+1/p-4
InChIKeyWBYNWLLRRFLDCH-UHFFFAOYSA-J
XLogP-6.53
TPSA279.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.80
LogP ≤ 5-6.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol with MolForge

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Related Compounds

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
Trisodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667402
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
Disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667417
Disodium;[4-[2,9-diphenyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 58667418
Europium;hydroxy-oxo-[4-[7-(4-phosphonophenyl)-1,10-phenanthrolin-4-yl]phenoxy]phosphanium;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 58667430
disodium;europium;(Z)-2-[7-[(Z)-2-sulfonatoethenyl]-1,10-phenanthrolin-4-yl]ethenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 58667431
Disodium;europium;[6-[7-(5-sulfinatooxy-2-pyridinyl)-1,10-phenanthrolin-4-yl]-3-pyridinyl] sulfite;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 58667436
Sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 58667438
Sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol
CID 58667440
Disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-diol
CID 58667442
Disodium;europium;(7-sulfinatooxy-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 60093700

Frequently Asked Questions

What is the IUPAC name of tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The IUPAC name of tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (CID 58667397) is tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.
What is the SMILES notation for tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The canonical SMILES for tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4S(=O)(=O)[O-])ccnc23)c(S(=O)(=O)[O-])c1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.[Eu].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The InChIKey is WBYNWLLRRFLDCH-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H16N2O12S4.C14H13F3O2.Eu.4Na/c27-39(28)37-13-1-3-17(21(11-13)41(31,32)33)15-7-9-25-23-19(15)5-6-20-16(8-10-26-24(20)23)18-4-2-14(38-40(29)30)12-22(18)42(34,35)36;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;;;;;/h1-12H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36);1-7,12-13,18-19H,8H2;;;;;/q;;;4*+1/p-4.
What are the key properties of tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol has a molecular weight of 1162.80 g/mol, XLogP of -6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxy-2-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).