pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)

C136H110Eu5F15N10Na5O26S7 — CID 159562638

IUPACpentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)
SMILESCc1cc2cccnc2c2ncccc12.Cc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.OC(CC(O)C(F)(F)F)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccco1.OC(CC(O)C(F)(F)F)c1cccs1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Eu].[Eu].[Eu].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H18N2O3S.C24H16N2O6S2.C14H13F3O2.2C13H10N2O3S.C13H10N2.C10H11F3O2.C8H9F3O3.2C8H9F3O2S.5Eu.5Na/c1-16-2-4-17(5-3-16)20-12-14-26-24-22(20)10-11-23-21(13-15-27-25(23)24)18-6-8-19(9-7-18)30-31(28)29;27-33(28)31-17-5-1-15(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)32-34(29)30;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;2*1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;;;;;;/h2-15H,1H3,(H,28,29);1-14H,(H,27,28)(H,29,30);1-7,12-13,18-19H,8H2;2*2-7H,1H3,(H,16,17);2-8H,1H3;1-5,8-9,14-15H,6H2;3*1-3,5,7,12-13H,4H2;;;;;;;;;;/q;;;;;;;;;;;;;;;5*+1/p-5
InChIKeyZEDYCOOWXRJHFL-UHFFFAOYSA-I
MW3684.63 g/mol
LogP13.74
Rot. Bonds29

About pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)

pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) (PubChem CID 159562638) has the molecular formula C136H110Eu5F15N10Na5O26S7 and a molecular weight of 3684.63 g/mol. Its IUPAC name is pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol).

Molecular Properties

Compound Namepentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)
PubChem CID159562638
Molecular FormulaC136H110Eu5F15N10Na5O26S7
Molecular Weight3684.63 g/mol
Exact Mass3687.09
IUPAC Namepentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)
SMILESCc1cc2cccnc2c2ncccc12.Cc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.OC(CC(O)C(F)(F)F)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccco1.OC(CC(O)C(F)(F)F)c1cccs1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Eu].[Eu].[Eu].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H18N2O3S.C24H16N2O6S2.C14H13F3O2.2C13H10N2O3S.C13H10N2.C10H11F3O2.C8H9F3O3.2C8H9F3O2S.5Eu.5Na/c1-16-2-4-17(5-3-16)20-12-14-26-24-22(20)10-11-23-21(13-15-27-25(23)24)18-6-8-19(9-7-18)30-31(28)29;27-33(28)31-17-5-1-15(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)32-34(29)30;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;2*1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;;;;;;/h2-15H,1H3,(H,28,29);1-14H,(H,27,28)(H,29,30);1-7,12-13,18-19H,8H2;2*2-7H,1H3,(H,16,17);2-8H,1H3;1-5,8-9,14-15H,6H2;3*1-3,5,7,12-13H,4H2;;;;;;;;;;/q;;;;;;;;;;;;;;;5*+1/p-5
InChIKeyZEDYCOOWXRJHFL-UHFFFAOYSA-I
XLogP13.74
TPSA591.14 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003684.63
LogP ≤ 513.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) with MolForge

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Related Compounds

7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;europium;europium(2+);bis(europium(3+));1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;bis(1,10-phenanthroline);terbium;2,8,15,21-tetraoxa-5,18-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
CID 158974492
9-(8-Acridin-9-yldibenzofuran-2-yl)acridine;5-[8-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(1-benzofuran-2-yl)dibenzofuran;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran;2-(6-methyl-10b,10c-dihydropyren-1-yl)-8-naphthalen-1-yl-4a,9b-dihydrodibenzofuran;5-(8-pyren-1-yl-5a,9a-dihydrodibenzofuran-2-yl)-1,10-phenanthroline;6-(8-quinolin-6-yl-5a,9a-dihydrodibenzofuran-2-yl)quinoline
CID 158693866
9-(8-Acridin-9-yldibenzofuran-2-yl)acridine;8-anthracen-9-yl-2-pyren-1-yl-4a,9b-dihydrodibenzofuran;5-[8-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(1-benzofuran-2-yl)dibenzofuran;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran;methane;8-(4-methylnaphthalen-1-yl)-2-pyren-1-yl-4a,9b-dihydrodibenzofuran;2-(6-methylpyren-1-yl)-8-naphthalen-1-yl-4a,9b-dihydrodibenzofuran;6-phenyl-2,8-di(pyren-1-yl)-4a,9b-dihydrodibenzofuran;5-(8-pyren-1-yl-5a,9a-dihydrodibenzofuran-2-yl)-1,10-phenanthroline;6-(8-quinolin-6-yl-5a,9a-dihydrodibenzofuran-2-yl)quinoline
CID 159996176

Frequently Asked Questions

What is the IUPAC name of pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)?
The IUPAC name of pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) (CID 159562638) is pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol).
What is the SMILES notation for pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)?
The canonical SMILES for pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) is Cc1cc2cccnc2c2ncccc12.Cc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.O=S([O-])Oc1ccc(-c2ccnc3c2ccc2c(-c4ccc(OS(=O)[O-])cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.OC(CC(O)C(F)(F)F)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccco1.OC(CC(O)C(F)(F)F)c1cccs1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Eu].[Eu].[Eu].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)?
The InChIKey is ZEDYCOOWXRJHFL-UHFFFAOYSA-I. The full InChI is InChI=1S/C25H18N2O3S.C24H16N2O6S2.C14H13F3O2.2C13H10N2O3S.C13H10N2.C10H11F3O2.C8H9F3O3.2C8H9F3O2S.5Eu.5Na/c1-16-2-4-17(5-3-16)20-12-14-26-24-22(20)10-11-23-21(13-15-27-25(23)24)18-6-8-19(9-7-18)30-31(28)29;27-33(28)31-17-5-1-15(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)32-34(29)30;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;2*1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;;;;;;/h2-15H,1H3,(H,28,29);1-14H,(H,27,28)(H,29,30);1-7,12-13,18-19H,8H2;2*2-7H,1H3,(H,16,17);2-8H,1H3;1-5,8-9,14-15H,6H2;3*1-3,5,7,12-13H,4H2;;;;;;;;;;/q;;;;;;;;;;;;;;;5*+1/p-5.
What are the key properties of pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol)?
pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) has a molecular weight of 3684.63 g/mol, XLogP of 13.74, 29 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;europium;5-methyl-1,10-phenanthroline;bis((7-methyl-1,10-phenanthrolin-4-yl) sulfite);[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;[4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-diol;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol;4,4,4-trifluoro-1-phenylbutane-1,3-diol;bis(4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol) is sourced from PubChem (CID 159562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).