5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole

C22H29BO2 — CID 166020299

IUPAC5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole
SMILESCc1ccc2c(c1)OB(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2
InChIInChI=1S/C22H29BO2/c1-13(2)17-11-18(14(3)4)22(19(12-17)15(5)6)23-24-20-9-8-16(7)10-21(20)25-23/h8-15H,1-7H3
InChIKeyWGEMOXIPTXYNNS-UHFFFAOYSA-N
MW336.28 g/mol
LogP5.53
Rot. Bonds4

About 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole

5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole (PubChem CID 166020299) has the molecular formula C22H29BO2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole
PubChem CID166020299
Molecular FormulaC22H29BO2
Molecular Weight336.28 g/mol
Exact Mass336.23
IUPAC Name5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole
SMILESCc1ccc2c(c1)OB(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2
InChIInChI=1S/C22H29BO2/c1-13(2)17-11-18(14(3)4)22(19(12-17)15(5)6)23-24-20-9-8-16(7)10-21(20)25-23/h8-15H,1-7H3
InChIKeyWGEMOXIPTXYNNS-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.28
LogP ≤ 55.53
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

5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
CID 15829533
3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 166020311
8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene
CID 58776588
2,10-dimethyl-7-propan-2-ylphenoxazine
CID 70831438
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfanyl-2-propan-2-ylbenzene
CID 156775921
3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 174046615
2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 102371944
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 20697925
2-methyl-7-propan-2-yl-10H-phenoxazine
CID 67522543
2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
CID 153437555
4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline
CID 101493327
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole?
The IUPAC name of 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole (CID 166020299) is 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole is Cc1ccc2c(c1)OB(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.
What is the InChIKey of 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole?
The InChIKey is WGEMOXIPTXYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO2/c1-13(2)17-11-18(14(3)4)22(19(12-17)15(5)6)23-24-20-9-8-16(7)10-21(20)25-23/h8-15H,1-7H3.
What are the key properties of 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole?
5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole has a molecular weight of 336.28 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 166020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).