europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C34H27EuF3N2O6S — CID 58667411

IUPACeuropium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C26H18N2O4.C8H9F3O2S.Eu/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-14,29H,15H2,(H,30,31);1-3,5,7,12-13H,4H2;
InChIKeySETHJRKCGRMPSV-UHFFFAOYSA-N
MW800.62 g/mol
LogP7.24
Rot. Bonds8

About europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667411) has the molecular formula C34H27EuF3N2O6S and a molecular weight of 800.62 g/mol. Its IUPAC name is europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Nameeuropium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
PubChem CID58667411
Molecular FormulaC34H27EuF3N2O6S
Molecular Weight800.62 g/mol
Exact Mass801.08
IUPAC Nameeuropium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C26H18N2O4.C8H9F3O2S.Eu/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-14,29H,15H2,(H,30,31);1-3,5,7,12-13H,4H2;
InChIKeySETHJRKCGRMPSV-UHFFFAOYSA-N
XLogP7.24
TPSA133.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.62
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Europium;hydroxy-oxo-[4-[7-(4-phosphonophenyl)-1,10-phenanthrolin-4-yl]phenoxy]phosphanium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667404
4-[7-[4-Carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667420
Europium;[4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phenoxy]methanol;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 60093696
Europium;hydroxy-[4-[7-[4-[hydroxy(oxo)phosphaniumyl]oxyphenyl]-1,10-phenanthrolin-4-yl]phenoxy]-oxophosphanium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 60093706
4-[7-(3,4-Dicarboxyphenyl)-1,10-phenanthrolin-4-yl]phthalic acid;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 60093709
5-[7-(3-Carboxy-4-hydroxyphenyl)-1,10-phenanthrolin-4-yl]-2-hydroxybenzoic acid;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 136154375
4,5-Dihydrophenanthrene-4,5-diide;europium;europium(2+);3-hydroxy-1,3-diphenylprop-2-en-1-one;1,10-phenanthroline;4,4,4-trifluoro-1-thiophen-2-ylbut-2-ene-1,3-diol
CID 162273930
Europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-methyl-7-phenyl-1,10-phenanthroline
CID 59641506
Europium(3+);tris(1-(4-methoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione);1,10-phenanthroline
CID 57382853
4-[7-[4-(Hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid
CID 58667412

Frequently Asked Questions

What is the IUPAC name of europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The IUPAC name of europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667411) is europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.
What is the SMILES notation for europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The canonical SMILES for europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].
What is the InChIKey of europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The InChIKey is SETHJRKCGRMPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4.C8H9F3O2S.Eu/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-14,29H,15H2,(H,30,31);1-3,5,7,12-13H,4H2;.
What are the key properties of europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 800.62 g/mol, XLogP of 7.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for europium;4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).