4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C152H184F10O18S4 — CID 158465488

About 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 158465488) has the molecular formula C152H184F10O18S4 and a molecular weight of 2617.37 g/mol. Its IUPAC name is 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 158465488
• Molecular Formula: C152H184F10O18S4
• Molecular Weight: 2617.37 g/mol
• Exact Mass: 2615.22
• IUPAC Name: 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C24H36O2.2C18H15S.2C14H14.C12H16O3.C10H14O.2C9H13F5O5S/c2*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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-15H;2*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q;;2*+1;;;;;;/p-2
• InChIKey: HFRWLMKOJUGMMZ-UHFFFAOYSA-L
• XLogP: 40.20
• TPSA: 270.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.37
LogP ≤ 5	40.20
H-Bond Donors ≤ 5	2
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 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 158465488) is 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is HFRWLMKOJUGMMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H36O2.2C18H15S.2C14H14.C12H16O3.C10H14O.2C9H13F5O5S/c2*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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-15H;2*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q;;2*+1;;;;;;/p-2.

What are the key properties of 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2617.37 g/mol, XLogP of 40.20, 35 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;bis(8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).