bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid

C54H56B3F9O6 — CID 159057917

IUPACbis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid
SMILESCC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.CC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.OB(O)Cc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/2C20H22BF3O2.C14H12BF3O2/c2*1-18(2)19(3,4)26-21(25-18)13-14-7-5-8-15(11-14)16-9-6-10-17(12-16)20(22,23)24;16-14(17,18)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15(19)20/h2*5-12H,13H2,1-4H3;1-8,19-20H,9H2
InChIKeyJYCATLYTSMMNID-UHFFFAOYSA-N
MW1004.45 g/mol
LogP14.02
Rot. Bonds9

About bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid

bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid (PubChem CID 159057917) has the molecular formula C54H56B3F9O6 and a molecular weight of 1004.45 g/mol. Its IUPAC name is bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid.

Molecular Properties

Compound Namebis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid
PubChem CID159057917
Molecular FormulaC54H56B3F9O6
Molecular Weight1004.45 g/mol
Exact Mass1004.42
IUPAC Namebis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid
SMILESCC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.CC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.OB(O)Cc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/2C20H22BF3O2.C14H12BF3O2/c2*1-18(2)19(3,4)26-21(25-18)13-14-7-5-8-15(11-14)16-9-6-10-17(12-16)20(22,23)24;16-14(17,18)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15(19)20/h2*5-12H,13H2,1-4H3;1-8,19-20H,9H2
InChIKeyJYCATLYTSMMNID-UHFFFAOYSA-N
XLogP14.02
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.45
LogP ≤ 514.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid?
The IUPAC name of bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid (CID 159057917) is bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid.
What is the SMILES notation for bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid?
The canonical SMILES for bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid is CC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.CC1(C)OB(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.OB(O)Cc1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid?
The InChIKey is JYCATLYTSMMNID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22BF3O2.C14H12BF3O2/c2*1-18(2)19(3,4)26-21(25-18)13-14-7-5-8-15(11-14)16-9-6-10-17(12-16)20(22,23)24;16-14(17,18)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15(19)20/h2*5-12H,13H2,1-4H3;1-8,19-20H,9H2.
What are the key properties of bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid?
bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid has a molecular weight of 1004.45 g/mol, XLogP of 14.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,5,5-tetramethyl-2-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,2-dioxaborolane);[3-[3-(trifluoromethyl)phenyl]phenyl]methylboronic acid is sourced from PubChem (CID 159057917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).