bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid

C48H67BO3 — CID 56986671

IUPACbis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid
SMILESCC(C)(C)c1ccc(C(CCCOB(O)OCCCC(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C48H67BO3/c1-45(2,3)39-25-17-35(18-26-39)43(36-19-27-40(28-20-36)46(4,5)6)15-13-33-51-49(50)52-34-14-16-44(37-21-29-41(30-22-37)47(7,8)9)38-23-31-42(32-24-38)48(10,11)12/h17-32,43-44,50H,13-16,33-34H2,1-12H3
InChIKeyMCVMAECFIGMOGU-UHFFFAOYSA-N
MW702.87 g/mol
LogP12.41
Rot. Bonds14

About bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid

bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid (PubChem CID 56986671) has the molecular formula C48H67BO3 and a molecular weight of 702.87 g/mol. Its IUPAC name is bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid.

Molecular Properties

Compound Namebis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid
PubChem CID56986671
Molecular FormulaC48H67BO3
Molecular Weight702.87 g/mol
Exact Mass702.52
IUPAC Namebis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid
SMILESCC(C)(C)c1ccc(C(CCCOB(O)OCCCC(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C48H67BO3/c1-45(2,3)39-25-17-35(18-26-39)43(36-19-27-40(28-20-36)46(4,5)6)15-13-33-51-49(50)52-34-14-16-44(37-21-29-41(30-22-37)47(7,8)9)38-23-31-42(32-24-38)48(10,11)12/h17-32,43-44,50H,13-16,33-34H2,1-12H3
InChIKeyMCVMAECFIGMOGU-UHFFFAOYSA-N
XLogP12.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid?
The IUPAC name of bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid (CID 56986671) is bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid.
What is the SMILES notation for bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid?
The canonical SMILES for bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid is CC(C)(C)c1ccc(C(CCCOB(O)OCCCC(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid?
The InChIKey is MCVMAECFIGMOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67BO3/c1-45(2,3)39-25-17-35(18-26-39)43(36-19-27-40(28-20-36)46(4,5)6)15-13-33-51-49(50)52-34-14-16-44(37-21-29-41(30-22-37)47(7,8)9)38-23-31-42(32-24-38)48(10,11)12/h17-32,43-44,50H,13-16,33-34H2,1-12H3.
What are the key properties of bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid?
bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid has a molecular weight of 702.87 g/mol, XLogP of 12.41, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,4-bis(4-tert-butylphenyl)butoxy]borinic acid is sourced from PubChem (CID 56986671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).