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

C44H62BO3P — CID 67573922

IUPACbis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate
SMILESCCP(CC)(CC)(CC)OB(OCCCC(c1ccc(C)cc1)c1ccc(C)cc1)OCCCC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C44H62BO3P/c1-9-49(10-2,11-3,12-4)48-45(46-33-13-15-43(39-25-17-35(5)18-26-39)40-27-19-36(6)20-28-40)47-34-14-16-44(41-29-21-37(7)22-30-41)42-31-23-38(8)24-32-42/h17-32,43-44H,9-16,33-34H2,1-8H3
InChIKeyDTJKZQVLPMSRCO-UHFFFAOYSA-N
MW680.76 g/mol
LogP12.03
Rot. Bonds20

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

bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate (PubChem CID 67573922) has the molecular formula C44H62BO3P and a molecular weight of 680.76 g/mol. Its IUPAC name is bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate.

Molecular Properties

Compound Namebis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate
PubChem CID67573922
Molecular FormulaC44H62BO3P
Molecular Weight680.76 g/mol
Exact Mass680.45
IUPAC Namebis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate
SMILESCCP(CC)(CC)(CC)OB(OCCCC(c1ccc(C)cc1)c1ccc(C)cc1)OCCCC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C44H62BO3P/c1-9-49(10-2,11-3,12-4)48-45(46-33-13-15-43(39-25-17-35(5)18-26-39)40-27-19-36(6)20-28-40)47-34-14-16-44(41-29-21-37(7)22-30-41)42-31-23-38(8)24-32-42/h17-32,43-44H,9-16,33-34H2,1-8H3
InChIKeyDTJKZQVLPMSRCO-UHFFFAOYSA-N
XLogP12.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 512.03
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] (tetraethyl-λ5-phosphanyl) borate?
The IUPAC name of bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate (CID 67573922) is bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate.
What is the SMILES notation for bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate?
The canonical SMILES for bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate is CCP(CC)(CC)(CC)OB(OCCCC(c1ccc(C)cc1)c1ccc(C)cc1)OCCCC(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate?
The InChIKey is DTJKZQVLPMSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62BO3P/c1-9-49(10-2,11-3,12-4)48-45(46-33-13-15-43(39-25-17-35(5)18-26-39)40-27-19-36(6)20-28-40)47-34-14-16-44(41-29-21-37(7)22-30-41)42-31-23-38(8)24-32-42/h17-32,43-44H,9-16,33-34H2,1-8H3.
What are the key properties of bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate?
bis[4,4-bis(4-methylphenyl)butyl] (tetraethyl-λ5-phosphanyl) borate has a molecular weight of 680.76 g/mol, XLogP of 12.03, 20 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] (tetraethyl-λ5-phosphanyl) borate is sourced from PubChem (CID 67573922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).