4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane

C26H26BF3O3 — CID 140810430

IUPAC4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C26H26BF3O3/c1-24(2)25(3,4)33-27(32-24)22-16-20(19-11-8-12-21(15-19)26(28,29)30)13-14-23(22)31-17-18-9-6-5-7-10-18/h5-16H,17H2,1-4H3
InChIKeySCJIYBUKUUSYNK-UHFFFAOYSA-N
MW454.30 g/mol
LogP6.25
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 140810430) has the molecular formula C26H26BF3O3 and a molecular weight of 454.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID140810430
Molecular FormulaC26H26BF3O3
Molecular Weight454.30 g/mol
Exact Mass454.19
IUPAC Name4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C26H26BF3O3/c1-24(2)25(3,4)33-27(32-24)22-16-20(19-11-8-12-21(15-19)26(28,29)30)13-14-23(22)31-17-18-9-6-5-7-10-18/h5-16H,17H2,1-4H3
InChIKeySCJIYBUKUUSYNK-UHFFFAOYSA-N
XLogP6.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.30
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 166594078
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
CID 177245514
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 166594077
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane (CID 140810430) is 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is SCJIYBUKUUSYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BF3O3/c1-24(2)25(3,4)33-27(32-24)22-16-20(19-11-8-12-21(15-19)26(28,29)30)13-14-23(22)31-17-18-9-6-5-7-10-18/h5-16H,17H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 454.30 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140810430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).