4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole

C22H22BNO — CID 166020272

IUPAC4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
SMILESCc1cc(C)c(B2Oc3cccc(C)c3N2c2ccccc2)c(C)c1
InChIInChI=1S/C22H22BNO/c1-15-13-17(3)21(18(4)14-15)23-24(19-10-6-5-7-11-19)22-16(2)9-8-12-20(22)25-23/h5-14H,1-4H3
InChIKeyHDBVADNLKYTQOJ-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.85
Rot. Bonds2

About 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole

4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole (PubChem CID 166020272) has the molecular formula C22H22BNO and a molecular weight of 327.24 g/mol. Its IUPAC name is 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
PubChem CID166020272
Molecular FormulaC22H22BNO
Molecular Weight327.24 g/mol
Exact Mass327.18
IUPAC Name4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
SMILESCc1cc(C)c(B2Oc3cccc(C)c3N2c2ccccc2)c(C)c1
InChIInChI=1S/C22H22BNO/c1-15-13-17(3)21(18(4)14-15)23-24(19-10-6-5-7-11-19)22-16(2)9-8-12-20(22)25-23/h5-14H,1-4H3
InChIKeyHDBVADNLKYTQOJ-UHFFFAOYSA-N
XLogP4.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole?
The IUPAC name of 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole (CID 166020272) is 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole.
What is the SMILES notation for 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole?
The canonical SMILES for 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole is Cc1cc(C)c(B2Oc3cccc(C)c3N2c2ccccc2)c(C)c1.
What is the InChIKey of 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole?
The InChIKey is HDBVADNLKYTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BNO/c1-15-13-17(3)21(18(4)14-15)23-24(19-10-6-5-7-11-19)22-16(2)9-8-12-20(22)25-23/h5-14H,1-4H3.
What are the key properties of 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole?
4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole has a molecular weight of 327.24 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole is sourced from PubChem (CID 166020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).