tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline

C33H23N2NdO9 — CID 139240158

IUPACtris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C7H6O3.Nd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*8-6-4-2-1-3-5(6)7(9)10;/h1-8H;3*1-4,8H,(H,9,10);/q;;;;+3/p-3
InChIKeyNXCBREHZHKELRI-UHFFFAOYSA-K
MW735.79 g/mol
LogP4.16
Rot. Bonds3

About tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline

tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline (PubChem CID 139240158) has the molecular formula C33H23N2NdO9 and a molecular weight of 735.79 g/mol. Its IUPAC name is tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline.

Molecular Properties

Compound Nametris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline
PubChem CID139240158
Molecular FormulaC33H23N2NdO9
Molecular Weight735.79 g/mol
Exact Mass733.05
IUPAC Nametris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C7H6O3.Nd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*8-6-4-2-1-3-5(6)7(9)10;/h1-8H;3*1-4,8H,(H,9,10);/q;;;;+3/p-3
InChIKeyNXCBREHZHKELRI-UHFFFAOYSA-K
XLogP4.16
TPSA206.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.79
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Hydroxyphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57396761
(E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); hexafluorophosphate
CID 6481871
(E)-1-(2-hydroxyphenyl)-3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxo-prop-1-enyl]phenyl]prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); dihexafluorophosphate
CID 11980896
(2-hydroxyphenyl)-N-(8-quinolyl)carboxamide
CID 807704
salicylsaure Chinolin
CID 67333589
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;europium;1,10-phenanthroline
CID 20606756
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 20606785
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium
CID 20606788
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606815
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxyanthracen-2-yl)ethanone
CID 20798406

Frequently Asked Questions

What is the IUPAC name of tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline?
The IUPAC name of tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline (CID 139240158) is tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline.
What is the SMILES notation for tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline?
The canonical SMILES for tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline is O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline?
The InChIKey is NXCBREHZHKELRI-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H8N2.3C7H6O3.Nd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*8-6-4-2-1-3-5(6)7(9)10;/h1-8H;3*1-4,8H,(H,9,10);/q;;;;+3/p-3.
What are the key properties of tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline?
tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline has a molecular weight of 735.79 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline is sourced from PubChem (CID 139240158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).