[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C82H95B4F3O11S — CID 160788504

About [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160788504) has the molecular formula C82H95B4F3O11S and a molecular weight of 1388.96 g/mol. Its IUPAC name is [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160788504
• Molecular Formula: C82H95B4F3O11S
• Molecular Weight: 1388.96 g/mol
• Exact Mass: 1388.69
• IUPAC Name: [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(C(C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc4c(c3)CC4)cc2)cc1
• InChI: InChI=1S/C40H46B2O4.C30H25F3O3S.C12H24B2O4/c1-36(2)37(3,4)44-41(43-36)34-22-18-32(19-23-34)40(9,31-16-14-28(15-17-31)30-13-11-27-10-12-29(27)26-30)33-20-24-35(25-21-33)42-45-38(5,6)39(7,8)46-42;1-20-3-11-25(12-4-20)29(2,27-15-17-28(18-16-27)36-37(34,35)30(31,32)33)26-13-9-22(10-14-26)24-8-6-21-5-7-23(21)19-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h11,13-26H,10,12H2,1-9H3;3-4,6,8-19H,5,7H2,1-2H3;1-8H3
• InChIKey: SBNMIKBJOBBKIW-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.96
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160788504) is [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(C(C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc4c(c3)CC4)cc2)cc1.

What is the InChIKey of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SBNMIKBJOBBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46B2O4.C30H25F3O3S.C12H24B2O4/c1-36(2)37(3,4)44-41(43-36)34-22-18-32(19-23-34)40(9,31-16-14-28(15-17-31)30-13-11-27-10-12-29(27)26-30)33-20-24-35(25-21-33)42-45-38(5,6)39(7,8)46-42;1-20-3-11-25(12-4-20)29(2,27-15-17-28(18-16-27)36-37(34,35)30(31,32)33)26-13-9-22(10-14-26)24-8-6-21-5-7-23(21)19-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h11,13-26H,10,12H2,1-9H3;3-4,6,8-19H,5,7H2,1-2H3;1-8H3.

What are the key properties of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1388.96 g/mol, XLogP of 17.00, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;2-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160788504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).