tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium

C132H174F24O14S4+4 — CID 157234277

About tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium

tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium (PubChem CID 157234277) has the molecular formula C132H174F24O14S4+4 and a molecular weight of 2569.05 g/mol. Its IUPAC name is tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium.

Molecular Properties

• Compound Name: tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium
• PubChem CID: 157234277
• Molecular Formula: C132H174F24O14S4+4
• Molecular Weight: 2569.05 g/mol
• Exact Mass: 2567.14
• IUPAC Name: tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)F.CC(F)(F)F.CCC(CC(CC(C)C(=O)OC(C)(C)C)c1ccccc1)c1ccc(O)cc1.CCC(CC(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H48O9.C25H34O3.C18H15S.C15H23S.2C14H21OS.2C5H3F9.2C2H3F3/c1-4-23(28(35)41-31(5-2)9-6-7-10-31)14-24(27(34)39-25-8-11-38-29(25)36)12-20(3)26(33)40-32-17-21-13-22(18-32)16-30(37,15-21)19-32;1-6-19(21-12-14-23(26)15-13-21)17-22(20-10-8-7-9-11-20)16-18(2)24(27)28-25(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-2(6,7)3(8,9)4(10,11)5(12,13)14;2*1-2(3,4)5/h20-25,37H,4-19H2,1-3H3;7-15,18-19,22,26H,6,16-17H2,1-5H3;1-15H;7-10H,4-6,11-12H2,1-3H3;2*4-7H,8-11H2,1-3H3;2*1H3;2*1H3/q;;4*+1
• InChIKey: AULMIAVXWUHVSV-UHFFFAOYSA-N
• XLogP: 36.22
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2569.05
LogP ≤ 5	36.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium?

The IUPAC name of tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium (CID 157234277) is tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium.

What is the SMILES notation for tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium?

The canonical SMILES for tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)F.CC(F)(F)F.CCC(CC(CC(C)C(=O)OC(C)(C)C)c1ccccc1)c1ccc(O)cc1.CCC(CC(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium?

The InChIKey is AULMIAVXWUHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O9.C25H34O3.C18H15S.C15H23S.2C14H21OS.2C5H3F9.2C2H3F3/c1-4-23(28(35)41-31(5-2)9-6-7-10-31)14-24(27(34)39-25-8-11-38-29(25)36)12-20(3)26(33)40-32-17-21-13-22(18-32)16-30(37,15-21)19-32;1-6-19(21-12-14-23(26)15-13-21)17-22(20-10-8-7-9-11-20)16-18(2)24(27)28-25(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-2(6,7)3(8,9)4(10,11)5(12,13)14;2*1-2(3,4)5/h20-25,37H,4-19H2,1-3H3;7-15,18-19,22,26H,6,16-17H2,1-5H3;1-15H;7-10H,4-6,11-12H2,1-3H3;2*4-7H,8-11H2,1-3H3;2*1H3;2*1H3/q;;4*+1;;;;.

What are the key properties of tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium?

tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium has a molecular weight of 2569.05 g/mol, XLogP of 36.22, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(4-hydroxyphenyl)-2-methyl-4-phenyloctanoate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1-(4-tert-butylphenyl)thian-1-ium;5-O-(1-ethylcyclopentyl) 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1-methylheptane-1,3,5-tricarboxylate;bis(1,1,1,2,2,3,3,4,4-nonafluoropentane);bis(1,1,1-trifluoroethane);triphenylsulfanium is sourced from PubChem (CID 157234277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).