[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane

C32H29BN2P2 — CID 102295598

IUPAC[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane
SMILESB1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24,33H,25-26H2
InChIKeyVMWAGUBSTQZCQE-UHFFFAOYSA-N
MW514.36 g/mol
LogP5.76
Rot. Bonds8

About [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane

[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane (PubChem CID 102295598) has the molecular formula C32H29BN2P2 and a molecular weight of 514.36 g/mol. Its IUPAC name is [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane
PubChem CID102295598
Molecular FormulaC32H29BN2P2
Molecular Weight514.36 g/mol
Exact Mass514.19
IUPAC Name[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane
SMILESB1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24,33H,25-26H2
InChIKeyVMWAGUBSTQZCQE-UHFFFAOYSA-N
XLogP5.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane?
The IUPAC name of [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane (CID 102295598) is [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane.
What is the SMILES notation for [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane?
The canonical SMILES for [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane is B1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane?
The InChIKey is VMWAGUBSTQZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24,33H,25-26H2.
What are the key properties of [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane?
[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane has a molecular weight of 514.36 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane is sourced from PubChem (CID 102295598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).