bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate

C40H54BO3P — CID 67574009

IUPACbis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate
SMILESCc1ccc(C(CCCOB(OCCCC(c2ccc(C)cc2)c2ccc(C)cc2)OP(C)(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H54BO3P/c1-31-13-21-35(22-14-31)39(36-23-15-32(2)16-24-36)11-9-29-42-41(44-45(5,6,7)8)43-30-10-12-40(37-25-17-33(3)18-26-37)38-27-19-34(4)20-28-38/h13-28,39-40H,9-12,29-30H2,1-8H3
InChIKeyGYKXPPVFENPBQX-UHFFFAOYSA-N
MW624.65 g/mol
LogP10.47
Rot. Bonds16

About bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate

bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate (PubChem CID 67574009) has the molecular formula C40H54BO3P and a molecular weight of 624.65 g/mol. Its IUPAC name is bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate.

Molecular Properties

Compound Namebis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate
PubChem CID67574009
Molecular FormulaC40H54BO3P
Molecular Weight624.65 g/mol
Exact Mass624.39
IUPAC Namebis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate
SMILESCc1ccc(C(CCCOB(OCCCC(c2ccc(C)cc2)c2ccc(C)cc2)OP(C)(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H54BO3P/c1-31-13-21-35(22-14-31)39(36-23-15-32(2)16-24-36)11-9-29-42-41(44-45(5,6,7)8)43-30-10-12-40(37-25-17-33(3)18-26-37)38-27-19-34(4)20-28-38/h13-28,39-40H,9-12,29-30H2,1-8H3
InChIKeyGYKXPPVFENPBQX-UHFFFAOYSA-N
XLogP10.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate?
The IUPAC name of bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate (CID 67574009) is bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate.
What is the SMILES notation for bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate?
The canonical SMILES for bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate is Cc1ccc(C(CCCOB(OCCCC(c2ccc(C)cc2)c2ccc(C)cc2)OP(C)(C)(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate?
The InChIKey is GYKXPPVFENPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54BO3P/c1-31-13-21-35(22-14-31)39(36-23-15-32(2)16-24-36)11-9-29-42-41(44-45(5,6,7)8)43-30-10-12-40(37-25-17-33(3)18-26-37)38-27-19-34(4)20-28-38/h13-28,39-40H,9-12,29-30H2,1-8H3.
What are the key properties of bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate?
bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate has a molecular weight of 624.65 g/mol, XLogP of 10.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,4-bis(4-methylphenyl)butyl] (tetramethyl-λ5-phosphanyl) borate is sourced from PubChem (CID 67574009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).