[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid

C27H39BO2Si — CID 138979325

IUPAC[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid
SMILESCC(C)[Si](C#Cc1ccc(-c2cccc(C(C)(C)C)c2)cc1B(O)O)(C(C)C)C(C)C
InChIInChI=1S/C27H39BO2Si/c1-19(2)31(20(3)4,21(5)6)16-15-22-13-14-24(18-26(22)28(29)30)23-11-10-12-25(17-23)27(7,8)9/h10-14,17-21,29-30H,1-9H3
InChIKeyDFDYUCVSCBZQLP-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.90
Rot. Bonds5

About [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid

[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid (PubChem CID 138979325) has the molecular formula C27H39BO2Si and a molecular weight of 434.51 g/mol. Its IUPAC name is [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid
PubChem CID138979325
Molecular FormulaC27H39BO2Si
Molecular Weight434.51 g/mol
Exact Mass434.28
IUPAC Name[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid
SMILESCC(C)[Si](C#Cc1ccc(-c2cccc(C(C)(C)C)c2)cc1B(O)O)(C(C)C)C(C)C
InChIInChI=1S/C27H39BO2Si/c1-19(2)31(20(3)4,21(5)6)16-15-22-13-14-24(18-26(22)28(29)30)23-11-10-12-25(17-23)27(7,8)9/h10-14,17-21,29-30H,1-9H3
InChIKeyDFDYUCVSCBZQLP-UHFFFAOYSA-N
XLogP5.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.90
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

2-[5-tert-butyl-2-[2-[2,4,5-tris[2-[4-tert-butyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 102208638
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
1-tert-butyl-3-(3-fluorophenyl)benzene
CID 59066475
2-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 132506214
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
4-(3-tert-butylphenyl)-1,2-dimethylbenzene
CID 59105932
5-(3-tert-butylphenyl)-2-hydroxybenzoic acid
CID 67567702
2-tert-butyl-5-(3-tert-butylphenyl)pyridine
CID 90148532
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
2-[3-(3-propan-2-ylphenyl)phenyl]propan-2-ol
CID 170591106

Frequently Asked Questions

What is the IUPAC name of [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid?
The IUPAC name of [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid (CID 138979325) is [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid.
What is the SMILES notation for [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid?
The canonical SMILES for [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid is CC(C)[Si](C#Cc1ccc(-c2cccc(C(C)(C)C)c2)cc1B(O)O)(C(C)C)C(C)C.
What is the InChIKey of [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid?
The InChIKey is DFDYUCVSCBZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BO2Si/c1-19(2)31(20(3)4,21(5)6)16-15-22-13-14-24(18-26(22)28(29)30)23-11-10-12-25(17-23)27(7,8)9/h10-14,17-21,29-30H,1-9H3.
What are the key properties of [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid?
[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid has a molecular weight of 434.51 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid is sourced from PubChem (CID 138979325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).