bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C172H235F3O18S2 — CID 167626415

About bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 167626415) has the molecular formula C172H235F3O18S2 and a molecular weight of 2711.88 g/mol. Its IUPAC name is bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 167626415
• Molecular Formula: C172H235F3O18S2
• Molecular Weight: 2711.88 g/mol
• Exact Mass: 2709.69
• IUPAC Name: bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/3C24H36O2.C20H29F3O7S.C18H13S.C12H16O2.3C10H14O.2C10H14/c2*1-5-16(4)19-6-8-22(9-7-19)25-24(15(2)3)26-23-20-11-17-10-18(13-20)14-21(23)12-17;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;3*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10/h2*6-9,15-18,20-21,23-24H,5,10-14H2,1-4H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3/q;;;;+1;;;;;;/p-1
• InChIKey: NDXFYBVXLDPYPV-UHFFFAOYSA-M
• XLogP: 46.51
• TPSA: 252.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2711.88
LogP ≤ 5	46.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 167626415) is bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The InChIKey is NDXFYBVXLDPYPV-UHFFFAOYSA-M. The full InChI is InChI=1S/3C24H36O2.C20H29F3O7S.C18H13S.C12H16O2.3C10H14O.2C10H14/c2*1-5-16(4)19-6-8-22(9-7-19)25-24(15(2)3)26-23-20-11-17-10-18(13-20)14-21(23)12-17;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;3*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10/h2*6-9,15-18,20-21,23-24H,5,10-14H2,1-4H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3/q;;;;+1;;;;;;/p-1.

What are the key properties of bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2711.88 g/mol, XLogP of 46.51, 42 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butan-2-ylbenzene);tris(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) acetate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 167626415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).