[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid

C30H31BO2 — CID 86087482

IUPAC[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
SMILESCC(C)(C)c1ccc(C#Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)cc(B(O)O)c2)cc1
InChIInChI=1S/C30H31BO2/c1-29(2,3)26-15-11-22(12-16-26)7-9-24-19-25(21-28(20-24)31(32)33)10-8-23-13-17-27(18-14-23)30(4,5)6/h11-21,32-33H,1-6H3
InChIKeyMDMYZRUWSNNCCO-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.76
Rot. Bonds1

About [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid

[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid (PubChem CID 86087482) has the molecular formula C30H31BO2 and a molecular weight of 434.39 g/mol. Its IUPAC name is [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
PubChem CID86087482
Molecular FormulaC30H31BO2
Molecular Weight434.39 g/mol
Exact Mass434.24
IUPAC Name[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
SMILESCC(C)(C)c1ccc(C#Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)cc(B(O)O)c2)cc1
InChIInChI=1S/C30H31BO2/c1-29(2,3)26-15-11-22(12-16-26)7-9-24-19-25(21-28(20-24)31(32)33)10-8-23-13-17-27(18-14-23)30(4,5)6/h11-21,32-33H,1-6H3
InChIKeyMDMYZRUWSNNCCO-UHFFFAOYSA-N
XLogP4.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
CID 177106593
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
CID 70534569
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
CID 101349541
CID 101349541

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid?
The IUPAC name of [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid (CID 86087482) is [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid.
What is the SMILES notation for [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid?
The canonical SMILES for [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid is CC(C)(C)c1ccc(C#Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)cc(B(O)O)c2)cc1.
What is the InChIKey of [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid?
The InChIKey is MDMYZRUWSNNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BO2/c1-29(2,3)26-15-11-22(12-16-26)7-9-24-19-25(21-28(20-24)31(32)33)10-8-23-13-17-27(18-14-23)30(4,5)6/h11-21,32-33H,1-6H3.
What are the key properties of [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid?
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid has a molecular weight of 434.39 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid is sourced from PubChem (CID 86087482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).