1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid

C172H218F16O23S6 — CID 159961899

About 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid

1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 159961899) has the molecular formula C172H218F16O23S6 and a molecular weight of 3149.98 g/mol. Its IUPAC name is 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid
• PubChem CID: 159961899
• Molecular Formula: C172H218F16O23S6
• Molecular Weight: 3149.98 g/mol
• Exact Mass: 3147.40
• IUPAC Name: 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid
• SMILES: CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CCC(C)(C)c1ccc(Cc2ccc(C(C)(C)CC)cc2)cc1.CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCCCOC(=O)c1ccccc1S(=O)(=O)O.CCCCOc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H32.2C21H28.C17H20O.C15H24O3S.C11H14O5S.2C11H18O.4C7H8.2C6HF5O3S.2CHF3O3S/c1-7-22(3,4)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(5,6)8-2;2*1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-2-3-13-18-17-11-9-16(10-12-17)14-15-7-5-4-6-8-15;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-2-3-8-16-11(12)9-6-4-5-7-10(9)17(13,14)15;2*1-4-11-6-5-8(7-9(11)12)10(11,2)3;4*1-7-5-3-2-4-6-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*2-1(3,4)8(5,6)7/h9-16H,7-8,17H2,1-6H3;2*7-14H,15H2,1-6H3;4-12H,2-3,13-14H2,1H3;7-11H,1-6H3,(H,16,17,18);4-7H,2-3,8H2,1H3,(H,13,14,15);2*8H,4-7H2,1-3H3;4*2-6H,1H3;2*(H,12,13,14);2*(H,5,6,7)
• InChIKey: ODLBMJBRLMEVPW-UHFFFAOYSA-N
• XLogP: 46.66
• TPSA: 395.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3149.98
LogP ≤ 5	46.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The IUPAC name of 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 159961899) is 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The canonical SMILES for 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CCC(C)(C)c1ccc(Cc2ccc(C(C)(C)CC)cc2)cc1.CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCCCOC(=O)c1ccccc1S(=O)(=O)O.CCCCOc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The InChIKey is ODLBMJBRLMEVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32.2C21H28.C17H20O.C15H24O3S.C11H14O5S.2C11H18O.4C7H8.2C6HF5O3S.2CHF3O3S/c1-7-22(3,4)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(5,6)8-2;2*1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-2-3-13-18-17-11-9-16(10-12-17)14-15-7-5-4-6-8-15;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-2-3-8-16-11(12)9-6-4-5-7-10(9)17(13,14)15;2*1-4-11-6-5-8(7-9(11)12)10(11,2)3;4*1-7-5-3-2-4-6-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*2-1(3,4)8(5,6)7/h9-16H,7-8,17H2,1-6H3;2*7-14H,15H2,1-6H3;4-12H,2-3,13-14H2,1H3;7-11H,1-6H3,(H,16,17,18);4-7H,2-3,8H2,1H3,(H,13,14,15);2*8H,4-7H2,1-3H3;4*2-6H,1H3;2*(H,12,13,14);2*(H,5,6,7).

What are the key properties of 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 3149.98 g/mol, XLogP of 46.66, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 159961899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).