N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)

C127H145F18N13O23S12 — CID 161143397

About N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)

N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) (PubChem CID 161143397) has the molecular formula C127H145F18N13O23S12 and a molecular weight of 2948.39 g/mol. Its IUPAC name is N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
• PubChem CID: 161143397
• Molecular Formula: C127H145F18N13O23S12
• Molecular Weight: 2948.39 g/mol
• Exact Mass: 2945.69
• IUPAC Name: N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
• SMILES: CC(C)c1cccc(C(C)C)c1N.CCCCN(CCCC)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(C)(=O)=O)CC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17OS.2C18H15S.C14H23N.C13H10N2.2C12H16F6N3O8S3.C12H19N.C9H14F6N3O6S3/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-17-3-5-18(6-4-17)27(23,24)9(14,15)7(10,11)8(12,13)26(21,22)16-25(2,19)20/h2-15H,1H3;2*1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);2*8H,2-7H2,1H3;5-9H,13H2,1-4H3;3-6H2,1-2H3/q3*+1;;;2*-1;;-1
• InChIKey: UNSXEKSUACICQC-UHFFFAOYSA-N
• XLogP: 24.71
• TPSA: 488.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2948.39
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The IUPAC name of N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) (CID 161143397) is N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium).

What is the SMILES notation for N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The canonical SMILES for N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) is CC(C)c1cccc(C(C)C)c1N.CCCCN(CCCC)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(C)(=O)=O)CC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The InChIKey is UNSXEKSUACICQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17OS.2C18H15S.C14H23N.C13H10N2.2C12H16F6N3O8S3.C12H19N.C9H14F6N3O6S3/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-17-3-5-18(6-4-17)27(23,24)9(14,15)7(10,11)8(12,13)26(21,22)16-25(2,19)20/h2-15H,1H3;2*1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);2*8H,2-7H2,1H3;5-9H,13H2,1-4H3;3-6H2,1-2H3/q3*+1;;;2*-1;;-1.

What are the key properties of N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) has a molecular weight of 2948.39 g/mol, XLogP of 24.71, 43 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) is sourced from PubChem (CID 161143397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).