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)

C164H139N8O15S7+ — CID 159620626

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;pyrimidine-5-carboxylic acid;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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium) (PubChem CID 159620626) has the molecular formula C164H139N8O15S7+ and a molecular weight of 2686.43 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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 159620626
• Molecular Formula: C164H139N8O15S7+
• Molecular Weight: 2686.43 g/mol
• Exact Mass: 2683.84
• IUPAC Name: 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)
• SMILES: O=C(O)c1cncnc1.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-])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
• InChI: InChI=1S/7C18H15S.C6H5NO3.C6H11NO2.2C6H6O2.2C5H4N2O2.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;2*7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;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);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-6
• InChIKey: MNVJANIGXMZCRU-UHFFFAOYSA-H
• XLogP: 27.98
• TPSA: 403.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2686.43
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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;pyrimidine-5-carboxylic acid;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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium) (CID 159620626) 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;pyrimidine-5-carboxylic acid;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;pyrimidine-5-carboxylic acid;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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium) is O=C(O)c1cncnc1.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-])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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium)?

The InChIKey is MNVJANIGXMZCRU-UHFFFAOYSA-H. The full InChI is InChI=1S/7C18H15S.C6H5NO3.C6H11NO2.2C6H6O2.2C5H4N2O2.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;2*7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;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);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-6.

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;pyrimidine-5-carboxylic acid;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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium) has a molecular weight of 2686.43 g/mol, XLogP of 27.98, 28 rotatable bonds, 4 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;pyrimidine-5-carboxylic acid;heptakis(triphenylsulfanium) is sourced from PubChem (CID 159620626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).