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)

C168H152IN9O15S6 — CID 165089783

IUPACbis[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)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1cccnc1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.O=C([O-])c1cncnc1.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/C22H30I.6C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2.C4H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;6*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)5-2-1-3-7-4-5;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;7-4(8)3-1-2-5-6-3/h9-16H,7-8H2,1-6H3;6*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);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyWMSDZZLCCJBLOQ-UHFFFAOYSA-G
MW2856.42 g/mol
LogP24.88
Rot. Bonds31

About 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)

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) (PubChem CID 165089783) has the molecular formula C168H152IN9O15S6 and a molecular weight of 2856.42 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis[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)
PubChem CID165089783
Molecular FormulaC168H152IN9O15S6
Molecular Weight2856.42 g/mol
Exact Mass2853.88
IUPAC Namebis[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)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1cccnc1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.O=C([O-])c1cncnc1.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/C22H30I.6C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2.C4H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;6*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)5-2-1-3-7-4-5;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;7-4(8)3-1-2-5-6-3/h9-16H,7-8H2,1-6H3;6*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);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7
InChIKeyWMSDZZLCCJBLOQ-UHFFFAOYSA-G
XLogP24.88
TPSA418.93 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002856.42
LogP ≤ 524.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

4-amino-N-octylsulfonylbenzenesulfonamide;cyclopenta-1,3-diene-1-carboxylate;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;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;decakis(triphenylsulfanium)
CID 157971911
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,4-diene-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;2-oxo-1H-pyridine-3-carboxylate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;pyrazine-2-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;pentakis(triphenylsulfanium)
CID 161612172
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
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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;pentakis(triphenylsulfanium)
CID 158236009
[4-(2-methylbutan-2-yl)phenyl]iodanium;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;1H-pyrrole-3-carboxylate;hexakis(triphenylsulfanium)
CID 158251889
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)
CID 158449948
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
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-1,4-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
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)
CID 161315500
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;1H-pyrazole-5-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;hexakis(triphenylsulfanium)
CID 165074169

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1cccnc1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.O=C([O-])c1cncnc1.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 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)?
The InChIKey is WMSDZZLCCJBLOQ-UHFFFAOYSA-G. The full InChI is InChI=1S/C22H30I.6C18H15S.C6H5NO3.C6H11NO2.C6H5NO2.C6H6O2.2C5H4N2O2.C4H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;6*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)5-2-1-3-7-4-5;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;7-4(8)3-1-2-5-6-3/h9-16H,7-8H2,1-6H3;6*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);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q7*+1;;;;;;;/p-7.
What are the key properties of 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)?
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) has a molecular weight of 2856.42 g/mol, XLogP of 24.88, 31 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 165089783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).