cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)

C135H121IN7O13S5+ — CID 158089660

About cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)

cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium) (PubChem CID 158089660) has the molecular formula C135H121IN7O13S5+ and a molecular weight of 2336.73 g/mol. Its IUPAC name is cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)
• PubChem CID: 158089660
• Molecular Formula: C135H121IN7O13S5+
• Molecular Weight: 2336.73 g/mol
• Exact Mass: 2334.67
• IUPAC Name: cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)
• SMILES: CCC(C)(C)c1ccc([IH+])cc1.O=C(O)c1cncnc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1cccnc1.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
• InChI: InChI=1S/5C18H15S.C11H16I.C6H5NO3.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11(2,3)9-5-7-10(12)8-6-9;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;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/h5*1-15H;5-8,12H,4H2,1-3H3;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);2*1-3H,(H,8,9)/q6*+1;;;;;;/p-5
• InChIKey: FNYDTONJYQDDCP-UHFFFAOYSA-I
• XLogP: 19.30
• TPSA: 347.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.73
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)?

The IUPAC name of cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium) (CID 158089660) is cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium).

What is the SMILES notation for cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)?

The canonical SMILES for cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium) is CCC(C)(C)c1ccc([IH+])cc1.O=C(O)c1cncnc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1cccnc1.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.

What is the InChIKey of cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)?

The InChIKey is FNYDTONJYQDDCP-UHFFFAOYSA-I. The full InChI is InChI=1S/5C18H15S.C11H16I.C6H5NO3.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11(2,3)9-5-7-10(12)8-6-9;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;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/h5*1-15H;5-8,12H,4H2,1-3H3;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);2*1-3H,(H,8,9)/q6*+1;;;;;;/p-5.

What are the key properties of cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)?

cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium) has a molecular weight of 2336.73 g/mol, XLogP of 19.30, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158089660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).