4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane

C22H28BNO2 — CID 12033971

IUPAC4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
SMILESCC1OB(c2ccccc2)ON(C2CCCCC2)C1(C)c1ccccc1
InChIInChI=1S/C22H28BNO2/c1-18-22(2,19-12-6-3-7-13-19)24(21-16-10-5-11-17-21)26-23(25-18)20-14-8-4-9-15-20/h3-4,6-9,12-15,18,21H,5,10-11,16-17H2,1-2H3
InChIKeyKWKWZKLJJKJLQZ-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.28
Rot. Bonds3

About 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane

4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane (PubChem CID 12033971) has the molecular formula C22H28BNO2 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane.

Molecular Properties

Compound Name4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
PubChem CID12033971
Molecular FormulaC22H28BNO2
Molecular Weight349.28 g/mol
Exact Mass349.22
IUPAC Name4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
SMILESCC1OB(c2ccccc2)ON(C2CCCCC2)C1(C)c1ccccc1
InChIInChI=1S/C22H28BNO2/c1-18-22(2,19-12-6-3-7-13-19)24(21-16-10-5-11-17-21)26-23(25-18)20-14-8-4-9-15-20/h3-4,6-9,12-15,18,21H,5,10-11,16-17H2,1-2H3
InChIKeyKWKWZKLJJKJLQZ-UHFFFAOYSA-N
XLogP4.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane with MolForge

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Related Compounds

5,6-dimethyl-2,5-diphenyl-4-propan-2-yl-1,3,4,2-dioxazaborinane
CID 12033970
(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
CID 124629415
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
CID 71445105
(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane
CID 10925905
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
4,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
CID 12033964
1-fluoro-2,3-dimethyl-2-phenylaziridine
CID 12547280
N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
1-cyclopentyl-2-methyl-2-phenylpiperazine
CID 82936329
2-[(2Z)-cyclooct-2-en-1-yl]-3-methyl-2-phenyloxirane
CID 56954055
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane?
The IUPAC name of 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane (CID 12033971) is 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane.
What is the SMILES notation for 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane?
The canonical SMILES for 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane is CC1OB(c2ccccc2)ON(C2CCCCC2)C1(C)c1ccccc1.
What is the InChIKey of 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane?
The InChIKey is KWKWZKLJJKJLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO2/c1-18-22(2,19-12-6-3-7-13-19)24(21-16-10-5-11-17-21)26-23(25-18)20-14-8-4-9-15-20/h3-4,6-9,12-15,18,21H,5,10-11,16-17H2,1-2H3.
What are the key properties of 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane?
4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane has a molecular weight of 349.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane is sourced from PubChem (CID 12033971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).