cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)

C165H139N7O15S7 — CID 159311360

IUPACcyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)
SMILESO=C([O-])C1=CC=CC1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1ccccn1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.2C6H6O2.C5H4N2O2.C4H4N2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-3-1-2-4-7-5;2*7-6(8)5-3-1-2-4-5;8-5(9)4-3-6-1-2-7-4;7-4(8)3-1-2-5-6-3/h7*1-15H;1-3H,(H,7,8)(H,9,10);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyLCOZFBZQZRQDIW-UHFFFAOYSA-G
MW2684.43 g/mol
LogP27.25
Rot. Bonds28

About cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)

cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) (PubChem CID 159311360) has the molecular formula C165H139N7O15S7 and a molecular weight of 2684.43 g/mol. Its IUPAC name is cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium).

Molecular Properties

Compound Namecyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)
PubChem CID159311360
Molecular FormulaC165H139N7O15S7
Molecular Weight2684.43 g/mol
Exact Mass2681.84
IUPAC Namecyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)
SMILESO=C([O-])C1=CC=CC1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1ccccn1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.2C6H6O2.C5H4N2O2.C4H4N2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-3-1-2-4-7-5;2*7-6(8)5-3-1-2-4-5;8-5(9)4-3-6-1-2-7-4;7-4(8)3-1-2-5-6-3/h7*1-15H;1-3H,(H,7,8)(H,9,10);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyLCOZFBZQZRQDIW-UHFFFAOYSA-G
XLogP27.25
TPSA393.15 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002684.43
LogP ≤ 527.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) with MolForge

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Related Compounds

cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;hexakis(triphenylsulfanium)
CID 157617914
cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;hexakis(triphenylsulfanium)
CID 159407267
cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium)
CID 159620626
cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyrimidine-5-carboxylate;hexakis(triphenylsulfanium)
CID 159694433
cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)
CID 160045623
cyclopenta-1,3-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;1H-pyrrole-3-carboxylate;hexakis(triphenylsulfanium)
CID 160891028
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylate;hexakis(triphenylsulfanium)
CID 165089783

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)?
The IUPAC name of cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) (CID 159311360) is cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium).
What is the SMILES notation for cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)?
The canonical SMILES for cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) is O=C([O-])C1=CC=CC1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1ccccn1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)?
The InChIKey is LCOZFBZQZRQDIW-UHFFFAOYSA-G. The full InChI is InChI=1S/7C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.2C6H6O2.C5H4N2O2.C4H4N2O2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-3-1-2-4-7-5;2*7-6(8)5-3-1-2-4-5;8-5(9)4-3-6-1-2-7-4;7-4(8)3-1-2-5-6-3/h7*1-15H;1-3H,(H,7,8)(H,9,10);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7.
What are the key properties of cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium)?
cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) has a molecular weight of 2684.43 g/mol, XLogP of 27.25, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;heptakis(triphenylsulfanium) is sourced from PubChem (CID 159311360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).