(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)

C130H161IN6O12S4+4 — CID 159894042

IUPAC(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([IH+])cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])c1ccccn1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.2C18H15S.C17H26O7.C13H16NS.C12H17NO.C11H16I.C6H14N2.C6H5NO2.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-4-11(2,3)9-5-7-10(12)8-6-9;1-7-3-5-8(2)6-4-7;8-6(9)5-3-1-2-4-7-5;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;2*1-15H;2-3,14H,4-13H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;5-8,12H,4H2,1-3H3;3-6H2,1-2H3;1-4H,(H,8,9);7-8H,2-5H2,1H3/q3*+1;;+1;;+1;;;/p-1
InChIKeyNVCRILOOSVPGEK-UHFFFAOYSA-M
MW2254.92 g/mol
LogP21.60
Rot. Bonds21

About (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)

(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) (PubChem CID 159894042) has the molecular formula C130H161IN6O12S4+4 and a molecular weight of 2254.92 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Name(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)
PubChem CID159894042
Molecular FormulaC130H161IN6O12S4+4
Molecular Weight2254.92 g/mol
Exact Mass2253.01
IUPAC Name(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([IH+])cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])c1ccccn1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.2C18H15S.C17H26O7.C13H16NS.C12H17NO.C11H16I.C6H14N2.C6H5NO2.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-4-11(2,3)9-5-7-10(12)8-6-9;1-7-3-5-8(2)6-4-7;8-6(9)5-3-1-2-4-7-5;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;2*1-15H;2-3,14H,4-13H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;5-8,12H,4H2,1-3H3;3-6H2,1-2H3;1-4H,(H,8,9);7-8H,2-5H2,1H3/q3*+1;;+1;;+1;;;/p-1
InChIKeyNVCRILOOSVPGEK-UHFFFAOYSA-M
XLogP21.60
TPSA185.21 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002254.92
LogP ≤ 521.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)?
The IUPAC name of (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) (CID 159894042) is (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium).
What is the SMILES notation for (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)?
The canonical SMILES for (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) is CCC(C)(C)c1ccc([IH+])cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])c1ccccn1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)?
The InChIKey is NVCRILOOSVPGEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25S.2C18H15S.C17H26O7.C13H16NS.C12H17NO.C11H16I.C6H14N2.C6H5NO2.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-4-11(2,3)9-5-7-10(12)8-6-9;1-7-3-5-8(2)6-4-7;8-6(9)5-3-1-2-4-7-5;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;2*1-15H;2-3,14H,4-13H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;5-8,12H,4H2,1-3H3;3-6H2,1-2H3;1-4H,(H,8,9);7-8H,2-5H2,1H3/q3*+1;;+1;;+1;;;/p-1.
What are the key properties of (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium)?
(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) has a molecular weight of 2254.92 g/mol, XLogP of 21.60, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;1-methyl-3-(thiolan-1-ium-1-yl)indole;pyridine-2-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 159894042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).