diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane

C25H22BN2P — CID 102135944

IUPACdiphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane
SMILESB1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H22BN2P/c1-4-12-21(13-5-1)28-25-19-11-10-18-24(25)27(26-28)20-29(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26H,20H2
InChIKeyGWBPSRNOBSQJBD-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.00
Rot. Bonds5

About diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane

diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane (PubChem CID 102135944) has the molecular formula C25H22BN2P and a molecular weight of 392.25 g/mol. Its IUPAC name is diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane.

Molecular Properties

Compound Namediphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane
PubChem CID102135944
Molecular FormulaC25H22BN2P
Molecular Weight392.25 g/mol
Exact Mass392.16
IUPAC Namediphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane
SMILESB1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H22BN2P/c1-4-12-21(13-5-1)28-25-19-11-10-18-24(25)27(26-28)20-29(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26H,20H2
InChIKeyGWBPSRNOBSQJBD-UHFFFAOYSA-N
XLogP5.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.00
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 diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane?
The IUPAC name of diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane (CID 102135944) is diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane.
What is the SMILES notation for diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane?
The canonical SMILES for diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane is B1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1c1ccccc1.
What is the InChIKey of diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane?
The InChIKey is GWBPSRNOBSQJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BN2P/c1-4-12-21(13-5-1)28-25-19-11-10-18-24(25)27(26-28)20-29(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26H,20H2.
What are the key properties of diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane?
diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane has a molecular weight of 392.25 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane is sourced from PubChem (CID 102135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).