(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane

C23H23BO2 — CID 10925905

IUPAC(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane
SMILESC[C@@H]1[C@H](c2ccccc2)OB(c2ccccc2)O[C@]1(C)c1ccccc1
InChIInChI=1S/C23H23BO2/c1-18-22(19-12-6-3-7-13-19)25-24(21-16-10-5-11-17-21)26-23(18,2)20-14-8-4-9-15-20/h3-18,22H,1-2H3/t18-,22-,23+/m1/s1
InChIKeyQNWCJZHQFMZEJN-YSZBQJHXSA-N
MW342.25 g/mol
LogP4.72
Rot. Bonds3

About (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane

(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane (PubChem CID 10925905) has the molecular formula C23H23BO2 and a molecular weight of 342.25 g/mol. Its IUPAC name is (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane
PubChem CID10925905
Molecular FormulaC23H23BO2
Molecular Weight342.25 g/mol
Exact Mass342.18
IUPAC Name(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane
SMILESC[C@@H]1[C@H](c2ccccc2)OB(c2ccccc2)O[C@]1(C)c1ccccc1
InChIInChI=1S/C23H23BO2/c1-18-22(19-12-6-3-7-13-19)25-24(21-16-10-5-11-17-21)26-23(18,2)20-14-8-4-9-15-20/h3-18,22H,1-2H3/t18-,22-,23+/m1/s1
InChIKeyQNWCJZHQFMZEJN-YSZBQJHXSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.72
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

(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane
CID 101126754
(4R,6R)-4,6-dimethyl-2,5-diphenyl-1,3,2-dioxaborinane
CID 99864585
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
4,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
CID 12033964
5,6-dimethyl-2,5-diphenyl-4-propan-2-yl-1,3,4,2-dioxazaborinane
CID 12033970
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
CID 12033971
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane?
The IUPAC name of (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane (CID 10925905) is (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane.
What is the SMILES notation for (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane?
The canonical SMILES for (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane is C[C@@H]1[C@H](c2ccccc2)OB(c2ccccc2)O[C@]1(C)c1ccccc1.
What is the InChIKey of (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane?
The InChIKey is QNWCJZHQFMZEJN-YSZBQJHXSA-N. The full InChI is InChI=1S/C23H23BO2/c1-18-22(19-12-6-3-7-13-19)25-24(21-16-10-5-11-17-21)26-23(18,2)20-14-8-4-9-15-20/h3-18,22H,1-2H3/t18-,22-,23+/m1/s1.
What are the key properties of (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane?
(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane has a molecular weight of 342.25 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 10925905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).