[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid

C32H35BO2 — CID 175206253

IUPAC[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2ccccc2B(O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C32H35BO2/c1-31(2,3)23-19-22(20-24(21-23)32(4,5)6)25-13-7-8-14-26(25)27-15-9-10-16-28(27)29-17-11-12-18-30(29)33(34)35/h7-21,34-35H,1-6H3
InChIKeyVYOJOJLMSMAMEG-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.96
Rot. Bonds4

About [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid

[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid (PubChem CID 175206253) has the molecular formula C32H35BO2 and a molecular weight of 462.44 g/mol. Its IUPAC name is [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
PubChem CID175206253
Molecular FormulaC32H35BO2
Molecular Weight462.44 g/mol
Exact Mass462.27
IUPAC Name[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2ccccc2B(O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C32H35BO2/c1-31(2,3)23-19-22(20-24(21-23)32(4,5)6)25-13-7-8-14-26(25)27-15-9-10-16-28(27)29-17-11-12-18-30(29)33(34)35/h7-21,34-35H,1-6H3
InChIKeyVYOJOJLMSMAMEG-UHFFFAOYSA-N
XLogP6.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.96
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

1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
[2-(2-bromophenyl)phenyl]boronic acid
CID 130113640
[2-(3-phenylphenyl)phenyl]boronic acid
CID 23033858
[2-[3-(3-chlorophenyl)phenyl]phenyl]boronic acid
CID 177272028
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
[2-(2-pyridin-2-ylphenyl)phenyl]boronic acid
CID 175560830
2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)aniline
CID 177078236
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348364
2,10-ditert-butyltetraphenylene
CID 159208403
3,6-dibromo-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284775
1-(3,5-ditert-butylphenyl)carbazole-9-carboxamide
CID 175352867

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid?
The IUPAC name of [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid (CID 175206253) is [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid.
What is the SMILES notation for [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid?
The canonical SMILES for [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid is CC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2ccccc2B(O)O)cc(C(C)(C)C)c1.
What is the InChIKey of [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid?
The InChIKey is VYOJOJLMSMAMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO2/c1-31(2,3)23-19-22(20-24(21-23)32(4,5)6)25-13-7-8-14-26(25)27-15-9-10-16-28(27)29-17-11-12-18-30(29)33(34)35/h7-21,34-35H,1-6H3.
What are the key properties of [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid?
[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid has a molecular weight of 462.44 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 175206253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).