3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide

C23H20BrN2OPS — CID 4563171

IUPAC3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide
SMILESCCSP1(=O)C(c2ccccc2)=CN(c2ccccc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN2OPS/c1-2-29-28(27)22(18-9-5-3-6-10-18)17-26(21-11-7-4-8-12-21)25-23(28)19-13-15-20(24)16-14-19/h3-17H,2H2,1H3
InChIKeyUBZIRBDEKYNARV-UHFFFAOYSA-N
MW483.37 g/mol
LogP7.66
Rot. Bonds5

About 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide

3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide (PubChem CID 4563171) has the molecular formula C23H20BrN2OPS and a molecular weight of 483.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide
PubChem CID4563171
Molecular FormulaC23H20BrN2OPS
Molecular Weight483.37 g/mol
Exact Mass482.02
IUPAC Name3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide
SMILESCCSP1(=O)C(c2ccccc2)=CN(c2ccccc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN2OPS/c1-2-29-28(27)22(18-9-5-3-6-10-18)17-26(21-11-7-4-8-12-21)25-23(28)19-13-15-20(24)16-14-19/h3-17H,2H2,1H3
InChIKeyUBZIRBDEKYNARV-UHFFFAOYSA-N
XLogP7.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide?
The IUPAC name of 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide (CID 4563171) is 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide.
What is the SMILES notation for 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide?
The canonical SMILES for 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide is CCSP1(=O)C(c2ccccc2)=CN(c2ccccc2)N=C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide?
The InChIKey is UBZIRBDEKYNARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN2OPS/c1-2-29-28(27)22(18-9-5-3-6-10-18)17-26(21-11-7-4-8-12-21)25-23(28)19-13-15-20(24)16-14-19/h3-17H,2H2,1H3.
What are the key properties of 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide?
3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide has a molecular weight of 483.37 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide is sourced from PubChem (CID 4563171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).