4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane

C17H19BO2 — CID 158406399

IUPAC4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
SMILESCC1OB(c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H19BO2/c1-13-17(2,3)20-18(19-13)16-11-7-10-15(12-16)14-8-5-4-6-9-14/h4-13H,1-3H3
InChIKeyDWBNSQJXCQWSTQ-UHFFFAOYSA-N
MW266.15 g/mol
LogP3.26
Rot. Bonds2

About 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane

4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane (PubChem CID 158406399) has the molecular formula C17H19BO2 and a molecular weight of 266.15 g/mol. Its IUPAC name is 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
PubChem CID158406399
Molecular FormulaC17H19BO2
Molecular Weight266.15 g/mol
Exact Mass266.15
IUPAC Name4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
SMILESCC1OB(c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H19BO2/c1-13-17(2,3)20-18(19-13)16-11-7-10-15(12-16)14-8-5-4-6-9-14/h4-13H,1-3H3
InChIKeyDWBNSQJXCQWSTQ-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145069362
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143480311
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163218476
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
1-bromo-3-phenylbenzene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-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 159802189
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane (CID 158406399) is 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane is CC1OB(c2cccc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane?
The InChIKey is DWBNSQJXCQWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO2/c1-13-17(2,3)20-18(19-13)16-11-7-10-15(12-16)14-8-5-4-6-9-14/h4-13H,1-3H3.
What are the key properties of 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane?
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane has a molecular weight of 266.15 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158406399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).