3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole

C23H32BNO — CID 166020311

IUPAC3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2
InChIInChI=1S/C23H32BNO/c1-14(2)18-12-19(15(3)4)22(20(13-18)16(5)6)24-25(8)23-17(7)10-9-11-21(23)26-24/h9-16H,1-8H3
InChIKeyMPPJXUKTHPPVMM-UHFFFAOYSA-N
MW349.33 g/mol
LogP5.59
Rot. Bonds4

About 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole

3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole (PubChem CID 166020311) has the molecular formula C23H32BNO and a molecular weight of 349.33 g/mol. Its IUPAC name is 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
PubChem CID166020311
Molecular FormulaC23H32BNO
Molecular Weight349.33 g/mol
Exact Mass349.26
IUPAC Name3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2
InChIInChI=1S/C23H32BNO/c1-14(2)18-12-19(15(3)4)22(20(13-18)16(5)6)24-25(8)23-17(7)10-9-11-21(23)26-24/h9-16H,1-8H3
InChIKeyMPPJXUKTHPPVMM-UHFFFAOYSA-N
XLogP5.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 55.59
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

2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
CID 166020341
3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 174046615
2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole
CID 166020485
4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
CID 166020272
5-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzodioxaborole
CID 166020299
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
CID 122379695
2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 102371944
CID 172510893
CID 172510893
5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
CID 140728552
9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
CID 140728726
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The IUPAC name of 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole (CID 166020311) is 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole.
What is the SMILES notation for 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The canonical SMILES for 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole is Cc1cccc2c1N(C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.
What is the InChIKey of 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The InChIKey is MPPJXUKTHPPVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BNO/c1-14(2)18-12-19(15(3)4)22(20(13-18)16(5)6)24-25(8)23-17(7)10-9-11-21(23)26-24/h9-16H,1-8H3.
What are the key properties of 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole has a molecular weight of 349.33 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole is sourced from PubChem (CID 166020311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).