3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide

C21H16BrN2O2P — CID 134933123

IUPAC3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide
SMILESO=P1(O)C=C(c2ccccc2)N(c2ccccc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN2O2P/c22-18-13-11-17(12-14-18)21-23-24(19-9-5-2-6-10-19)20(15-27(21,25)26)16-7-3-1-4-8-16/h1-15H,(H,25,26)
InChIKeyQCOIPQNQNVFRDL-UHFFFAOYSA-N
MW439.25 g/mol
LogP5.90
Rot. Bonds3

About 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide

3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide (PubChem CID 134933123) has the molecular formula C21H16BrN2O2P and a molecular weight of 439.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide
PubChem CID134933123
Molecular FormulaC21H16BrN2O2P
Molecular Weight439.25 g/mol
Exact Mass438.01
IUPAC Name3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide
SMILESO=P1(O)C=C(c2ccccc2)N(c2ccccc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN2O2P/c22-18-13-11-17(12-14-18)21-23-24(19-9-5-2-6-10-19)20(15-27(21,25)26)16-7-3-1-4-8-16/h1-15H,(H,25,26)
InChIKeyQCOIPQNQNVFRDL-UHFFFAOYSA-N
XLogP5.90
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.25
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide?
The IUPAC name of 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide (CID 134933123) is 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide.
What is the SMILES notation for 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide?
The canonical SMILES for 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide is O=P1(O)C=C(c2ccccc2)N(c2ccccc2)N=C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide?
The InChIKey is QCOIPQNQNVFRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN2O2P/c22-18-13-11-17(12-14-18)21-23-24(19-9-5-2-6-10-19)20(15-27(21,25)26)16-7-3-1-4-8-16/h1-15H,(H,25,26).
What are the key properties of 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide?
3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide has a molecular weight of 439.25 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-hydroxy-1,6-diphenyl-1,2,4λ5-diazaphosphinine 4-oxide is sourced from PubChem (CID 134933123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).