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

C36H27EuF3N2O10S — CID 58667420

IUPAC4-[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
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO.OC(CC(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C28H18N2O8.C8H9F3O2S.Eu/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37);1-3,5,7,12-13H,4H2;
InChIKeyHQZSAUAOIMHZAS-UHFFFAOYSA-N
MW888.64 g/mol
LogP6.64
Rot. Bonds10

About 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

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 (PubChem CID 58667420) has the molecular formula C36H27EuF3N2O10S and a molecular weight of 888.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58667420
Molecular FormulaC36H27EuF3N2O10S
Molecular Weight888.64 g/mol
Exact Mass889.06
IUPAC Name4-[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
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO.OC(CC(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C28H18N2O8.C8H9F3O2S.Eu/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37);1-3,5,7,12-13H,4H2;
InChIKeyHQZSAUAOIMHZAS-UHFFFAOYSA-N
XLogP6.64
TPSA207.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.64
LogP ≤ 56.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[7-[4-Carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid
CID 58667421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].
What is the InChIKey of 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?
The InChIKey is HQZSAUAOIMHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O8.C8H9F3O2S.Eu/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37);1-3,5,7,12-13H,4H2;.
What are the key properties of 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?
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 has a molecular weight of 888.64 g/mol, XLogP of 6.64, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58667420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).