3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde

C26H22BrOP — CID 13131456

IUPAC3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde
SMILESO=Cc1cccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22BrOP/c27-29(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)21-23-12-10-11-22(19-23)20-28/h1-20H,21H2
InChIKeyFXCNXVVGTITGJU-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.84
Rot. Bonds6

About 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde

3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde (PubChem CID 13131456) has the molecular formula C26H22BrOP and a molecular weight of 461.34 g/mol. Its IUPAC name is 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde
PubChem CID13131456
Molecular FormulaC26H22BrOP
Molecular Weight461.34 g/mol
Exact Mass460.06
IUPAC Name3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde
SMILESO=Cc1cccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22BrOP/c27-29(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)21-23-12-10-11-22(19-23)20-28/h1-20H,21H2
InChIKeyFXCNXVVGTITGJU-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde?
The IUPAC name of 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde (CID 13131456) is 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde?
The canonical SMILES for 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde is O=Cc1cccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde?
The InChIKey is FXCNXVVGTITGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrOP/c27-29(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)21-23-12-10-11-22(19-23)20-28/h1-20H,21H2.
What are the key properties of 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde?
3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde has a molecular weight of 461.34 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]benzaldehyde is sourced from PubChem (CID 13131456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).