(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

C110H138FIN6O4S3+4 — CID 158448467

About (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (PubChem CID 158448467) has the molecular formula C110H138FIN6O4S3+4 and a molecular weight of 1850.45 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.

Molecular Properties

• Compound Name: (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
• PubChem CID: 158448467
• Molecular Formula: C110H138FIN6O4S3+4
• Molecular Weight: 1850.45 g/mol
• Exact Mass: 1848.89
• IUPAC Name: (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
• SMILES: CCC(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(C2=NC=CC2)c(F)c1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H25S.C21H28I.C18H15S.C13H16NS.C12H17NO.C11H10FNO.C6H14N2.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;1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-3-5-8(2)6-4-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;8-16H,6-7H2,1-5H3;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;2,4-7H,3H2,1H3;3-6H2,1-2H3;7-8H,2-5H2,1H3/q4*+1
• InChIKey: HDRJTIXWPFTGGG-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 89.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1850.45
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The IUPAC name of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (CID 158448467) is (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.

What is the SMILES notation for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The canonical SMILES for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is CCC(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CN(CCO)CCO.CN1CCN(C)CC1.COc1ccc(C2=NC=CC2)c(F)c1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

The InChIKey is HDRJTIXWPFTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.C21H28I.C18H15S.C13H16NS.C12H17NO.C11H10FNO.C6H14N2.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;1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-3-5-8(2)6-4-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;8-16H,6-7H2,1-5H3;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;2,4-7H,3H2,1H3;3-6H2,1-2H3;7-8H,2-5H2,1H3/q4*+1;;;;.

What are the key properties of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?

(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium has a molecular weight of 1850.45 g/mol, XLogP of 21.57, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;1,4-dimethylpiperazine;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;1-(4-methoxyphenyl)piperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is sourced from PubChem (CID 158448467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).