methylboronic acid;tris(1,3,5-trimethylbenzene)

C28H41BO2 — CID 158888379

IUPACmethylboronic acid;tris(1,3,5-trimethylbenzene)
SMILESCB(O)O.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1
InChIInChI=1S/3C9H12.CH5BO2/c3*1-7-4-8(2)6-9(3)5-7;1-2(3)4/h3*4-6H,1-3H3;3-4H,1H3
InChIKeyJDXIRBZNGQFTQG-UHFFFAOYSA-N
MW420.45 g/mol
LogP6.92
Rot. Bonds

About methylboronic acid;tris(1,3,5-trimethylbenzene)

methylboronic acid;tris(1,3,5-trimethylbenzene) (PubChem CID 158888379) has the molecular formula C28H41BO2 and a molecular weight of 420.45 g/mol. Its IUPAC name is methylboronic acid;tris(1,3,5-trimethylbenzene).

Molecular Properties

Compound Namemethylboronic acid;tris(1,3,5-trimethylbenzene)
PubChem CID158888379
Molecular FormulaC28H41BO2
Molecular Weight420.45 g/mol
Exact Mass420.32
IUPAC Namemethylboronic acid;tris(1,3,5-trimethylbenzene)
SMILESCB(O)O.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1
InChIInChI=1S/3C9H12.CH5BO2/c3*1-7-4-8(2)6-9(3)5-7;1-2(3)4/h3*4-6H,1-3H3;3-4H,1H3
InChIKeyJDXIRBZNGQFTQG-UHFFFAOYSA-N
XLogP6.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 171375446
CID 171375446
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
ethane;1,3,5-trimethylbenzene
CID 91530079
(3,5-dimethylphenyl)-dimethylborane
CID 67978446
benzene-1,3,5-triol;1,3,5-trimethylbenzene
CID 175059565
formonitrile;1,3,5-trimethylbenzene
CID 174826910
N,N-dimethylmethanamine;1,3,5-trimethylbenzene
CID 160733965
oxophosphanium;1,3,5-trimethylbenzene
CID 162088075
CID 175809990
CID 175809990
sodium 3,5-dimethylphenolate
CID 23674036
1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
CID 54402818
carbanide;3,5-dimethylphenol;titanium(2+)
CID 174659955

Frequently Asked Questions

What is the IUPAC name of methylboronic acid;tris(1,3,5-trimethylbenzene)?
The IUPAC name of methylboronic acid;tris(1,3,5-trimethylbenzene) (CID 158888379) is methylboronic acid;tris(1,3,5-trimethylbenzene).
What is the SMILES notation for methylboronic acid;tris(1,3,5-trimethylbenzene)?
The canonical SMILES for methylboronic acid;tris(1,3,5-trimethylbenzene) is CB(O)O.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.
What is the InChIKey of methylboronic acid;tris(1,3,5-trimethylbenzene)?
The InChIKey is JDXIRBZNGQFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12.CH5BO2/c3*1-7-4-8(2)6-9(3)5-7;1-2(3)4/h3*4-6H,1-3H3;3-4H,1H3.
What are the key properties of methylboronic acid;tris(1,3,5-trimethylbenzene)?
methylboronic acid;tris(1,3,5-trimethylbenzene) has a molecular weight of 420.45 g/mol, XLogP of 6.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylboronic acid;tris(1,3,5-trimethylbenzene) is sourced from PubChem (CID 158888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).