2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C135H158B3F3O9S — CID 159834396

IUPAC2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C64H73BO2.C59H61F3O3S.C12H24B2O4/c1-59(2,3)54-25-17-42(18-26-54)46-33-47(43-19-27-55(28-20-43)60(4,5)6)36-50(35-46)52-39-53(41-58(40-52)65-66-63(13,14)64(15,16)67-65)51-37-48(44-21-29-56(30-22-44)61(7,8)9)34-49(38-51)45-23-31-57(32-24-45)62(10,11)12;1-55(2,3)50-21-13-38(14-22-50)42-29-43(39-15-23-51(24-16-39)56(4,5)6)32-46(31-42)48-35-49(37-54(36-48)65-66(63,64)59(60,61)62)47-33-44(40-17-25-52(26-18-40)57(7,8)9)30-45(34-47)41-19-27-53(28-20-41)58(10,11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h17-41H,1-16H3;13-37H,1-12H3;1-8H3
InChIKeyNNWIKQGBCQAAFT-UHFFFAOYSA-N
MW2046.24 g/mol
LogP36.53
Rot. Bonds16

About 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159834396) has the molecular formula C135H158B3F3O9S and a molecular weight of 2046.24 g/mol. Its IUPAC name is 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159834396
Molecular FormulaC135H158B3F3O9S
Molecular Weight2046.24 g/mol
Exact Mass2045.19
IUPAC Name2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C64H73BO2.C59H61F3O3S.C12H24B2O4/c1-59(2,3)54-25-17-42(18-26-54)46-33-47(43-19-27-55(28-20-43)60(4,5)6)36-50(35-46)52-39-53(41-58(40-52)65-66-63(13,14)64(15,16)67-65)51-37-48(44-21-29-56(30-22-44)61(7,8)9)34-49(38-51)45-23-31-57(32-24-45)62(10,11)12;1-55(2,3)50-21-13-38(14-22-50)42-29-43(39-15-23-51(24-16-39)56(4,5)6)32-46(31-42)48-35-49(37-54(36-48)65-66(63,64)59(60,61)62)47-33-44(40-17-25-52(26-18-40)57(7,8)9)30-45(34-47)41-19-27-53(28-20-41)58(10,11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h17-41H,1-16H3;13-37H,1-12H3;1-8H3
InChIKeyNNWIKQGBCQAAFT-UHFFFAOYSA-N
XLogP36.53
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002046.24
LogP ≤ 536.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;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 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159834396) is 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;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 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;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 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is NNWIKQGBCQAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BO2.C59H61F3O3S.C12H24B2O4/c1-59(2,3)54-25-17-42(18-26-54)46-33-47(43-19-27-55(28-20-43)60(4,5)6)36-50(35-46)52-39-53(41-58(40-52)65-66-63(13,14)64(15,16)67-65)51-37-48(44-21-29-56(30-22-44)61(7,8)9)34-49(38-51)45-23-31-57(32-24-45)62(10,11)12;1-55(2,3)50-21-13-38(14-22-50)42-29-43(39-15-23-51(24-16-39)56(4,5)6)32-46(31-42)48-35-49(37-54(36-48)65-66(63,64)59(60,61)62)47-33-44(40-17-25-52(26-18-40)57(7,8)9)30-45(34-47)41-19-27-53(28-20-41)58(10,11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h17-41H,1-16H3;13-37H,1-12H3;1-8H3.
What are the key properties of 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;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 2046.24 g/mol, XLogP of 36.53, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl] trifluoromethanesulfonate;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 159834396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).