2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid

C28H14N4O7 — CID 141291458

IUPAC2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(OC(=O)c1ccc2c(C(=O)O)cc3cccnc3c2n1)c1ccc2c(C(=O)O)cc3cccnc3c2n1
InChIInChI=1S/C28H14N4O7/c33-25(34)17-11-13-3-1-9-29-21(13)23-15(17)5-7-19(31-23)27(37)39-28(38)20-8-6-16-18(26(35)36)12-14-4-2-10-30-22(14)24(16)32-20/h1-12H,(H,33,34)(H,35,36)
InChIKeyYJSPAQVNNWDURR-UHFFFAOYSA-N
MW518.44 g/mol
LogP4.27
Rot. Bonds4

About 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid

2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid (PubChem CID 141291458) has the molecular formula C28H14N4O7 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid
PubChem CID141291458
Molecular FormulaC28H14N4O7
Molecular Weight518.44 g/mol
Exact Mass518.09
IUPAC Name2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(OC(=O)c1ccc2c(C(=O)O)cc3cccnc3c2n1)c1ccc2c(C(=O)O)cc3cccnc3c2n1
InChIInChI=1S/C28H14N4O7/c33-25(34)17-11-13-3-1-9-29-21(13)23-15(17)5-7-19(31-23)27(37)39-28(38)20-8-6-16-18(26(35)36)12-14-4-2-10-30-22(14)24(16)32-20/h1-12H,(H,33,34)(H,35,36)
InChIKeyYJSPAQVNNWDURR-UHFFFAOYSA-N
XLogP4.27
TPSA169.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
1,10-Phenanthroline-2-carboxylic acid
CID 99561
2-Phenyl-3-(pyridin-4-yl)quinoxaline-6-carboxylic acid
CID 86718111
1,10-phenanthroline-5-carboxylic Acid
CID 3446446
Pyrazino[2,3-f][1,10]phenanthroline-7,10-dicarboxylic acid
CID 10829488
11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
1,10-Phenanthroline-4,7-dicarboxylic acid
CID 12011615
1,10-Phenanthroline dicarboxylic acid
CID 67697240
Methyl 2-phenyl-1,10-phenanthroline-4-carboxylate
CID 170564940
5-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid
CID 67539482
5-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyridine-2-carboxylic acid
CID 67540815
2-[2-Carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid
CID 68594865

Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid?
The IUPAC name of 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid (CID 141291458) is 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid.
What is the SMILES notation for 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid?
The canonical SMILES for 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid is O=C(OC(=O)c1ccc2c(C(=O)O)cc3cccnc3c2n1)c1ccc2c(C(=O)O)cc3cccnc3c2n1.
What is the InChIKey of 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid?
The InChIKey is YJSPAQVNNWDURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4O7/c33-25(34)17-11-13-3-1-9-29-21(13)23-15(17)5-7-19(31-23)27(37)39-28(38)20-8-6-16-18(26(35)36)12-14-4-2-10-30-22(14)24(16)32-20/h1-12H,(H,33,34)(H,35,36).
What are the key properties of 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid?
2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid has a molecular weight of 518.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-1,10-phenanthroline-2-carbonyl)oxycarbonyl-1,10-phenanthroline-5-carboxylic acid is sourced from PubChem (CID 141291458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).