2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole

C16H17BO2 — CID 102341645

IUPAC2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole
SMILESCC(C)(C)c1ccc(B2Oc3ccccc3O2)cc1
InChIInChI=1S/C16H17BO2/c1-16(2,3)12-8-10-13(11-9-12)17-18-14-6-4-5-7-15(14)19-17/h4-11H,1-3H3
InChIKeyXMLQZRUFISSAFM-UHFFFAOYSA-N
MW252.12 g/mol
LogP3.15
Rot. Bonds1

About 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole

2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole (PubChem CID 102341645) has the molecular formula C16H17BO2 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole
PubChem CID102341645
Molecular FormulaC16H17BO2
Molecular Weight252.12 g/mol
Exact Mass252.13
IUPAC Name2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole
SMILESCC(C)(C)c1ccc(B2Oc3ccccc3O2)cc1
InChIInChI=1S/C16H17BO2/c1-16(2,3)12-8-10-13(11-9-12)17-18-14-6-4-5-7-15(14)19-17/h4-11H,1-3H3
InChIKeyXMLQZRUFISSAFM-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 53.15
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

6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene
CID 58444262
N,4-ditert-butyl-N-phenylaniline
CID 91172141
1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium
CID 102392930
3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene
CID 132503550
CID 171375456
CID 171375456
8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
CID 140633412
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
4-tert-butyl-N,N-diphenylaniline
CID 11312667
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
zinc 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,51-hexaza-50,52-diazanida-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
CID 140633411
2,4-diphenyl-6-[4-(trifluoromethyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
CID 20654598

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole?
The IUPAC name of 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole (CID 102341645) is 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole is CC(C)(C)c1ccc(B2Oc3ccccc3O2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole?
The InChIKey is XMLQZRUFISSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2/c1-16(2,3)12-8-10-13(11-9-12)17-18-14-6-4-5-7-15(14)19-17/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole?
2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole has a molecular weight of 252.12 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,3,2-benzodioxaborole is sourced from PubChem (CID 102341645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).