6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane

C23H24BNO2 — CID 91740648

IUPAC6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C23H24BNO2/c1-25-17-18-26-24(22-15-9-4-10-16-22)27-23(19-25,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16H,17-19H2,1H3
InChIKeyWFQKRDSTHKNMIJ-UHFFFAOYSA-N
MW357.26 g/mol
LogP3.30
Rot. Bonds3

About 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane

6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane (PubChem CID 91740648) has the molecular formula C23H24BNO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane
PubChem CID91740648
Molecular FormulaC23H24BNO2
Molecular Weight357.26 g/mol
Exact Mass357.19
IUPAC Name6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C23H24BNO2/c1-25-17-18-26-24(22-15-9-4-10-16-22)27-23(19-25,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16H,17-19H2,1H3
InChIKeyWFQKRDSTHKNMIJ-UHFFFAOYSA-N
XLogP3.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.30
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

6-methyl-2-phenyl-1,3,6,2-dioxazaborocane
CID 15375366
2,6-diphenyl-1,3,6,2-dioxazaborocane
CID 123134321
6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane
CID 58861783
(3R)-1-methyl-3-phenylpiperidin-3-amine
CID 89041610
(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-ol
CID 766368
2-butoxy-4-methyl-2-phenylmorpholine;hydrochloride
CID 3079158
4,4,5,5-tetramethyl-2-phenyloxaborolane
CID 91532624
3-fluoro-1-methyl-3-phenylazetidine
CID 126996744
2,7-dimethyl-9,9-diphenylfluorene;bis(4-methylmorpholine)
CID 91122705
bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium
CID 89412472
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
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane (CID 91740648) is 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane is CN1CCOB(c2ccccc2)OC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane?
The InChIKey is WFQKRDSTHKNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO2/c1-25-17-18-26-24(22-15-9-4-10-16-22)27-23(19-25,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16H,17-19H2,1H3.
What are the key properties of 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane?
6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane has a molecular weight of 357.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4,4-triphenyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 91740648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).