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

C111H102IN6O10S4+ — CID 160615957

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

cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium) (PubChem CID 160615957) has the molecular formula C111H102IN6O10S4+ and a molecular weight of 1935.24 g/mol. Its IUPAC name is cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)
• PubChem CID: 160615957
• Molecular Formula: C111H102IN6O10S4+
• Molecular Weight: 1935.24 g/mol
• Exact Mass: 1933.56
• IUPAC Name: cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(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-])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
• InChI: InChI=1S/4C18H15S.C11H16I.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/c4*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;8-6(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/h4*1-15H;5-8,12H,4H2,1-3H3;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)/q5*+1;;;;;/p-4
• InChIKey: RGCADUURSIGUKL-UHFFFAOYSA-J
• XLogP: 15.78
• TPSA: 274.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.24
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)?

The IUPAC name of cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium) (CID 160615957) is cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium).

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

The canonical SMILES for cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(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-])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.

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

The InChIKey is RGCADUURSIGUKL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C11H16I.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2/c4*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;8-6(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/h4*1-15H;5-8,12H,4H2,1-3H3;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)/q5*+1;;;;;/p-4.

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

cyclopenta-1,4-diene-1-carboxylate;[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium) has a molecular weight of 1935.24 g/mol, XLogP of 15.78, 19 rotatable bonds, 2 hydrogen bond donors, and 15 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;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160615957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).