3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine

C27H20FN2PS — CID 4978470

IUPAC3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine
SMILESFc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)=CP2(=S)c2ccccc2)cc1
InChIInChI=1S/C27H20FN2PS/c28-23-18-16-22(17-19-23)27-29-30(24-12-6-2-7-13-24)26(21-10-4-1-5-11-21)20-31(27,32)25-14-8-3-9-15-25/h1-20H
InChIKeyAFAKWNOROGZDOD-UHFFFAOYSA-N
MW454.51 g/mol
LogP6.81
Rot. Bonds4

About 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine

3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine (PubChem CID 4978470) has the molecular formula C27H20FN2PS and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine
PubChem CID4978470
Molecular FormulaC27H20FN2PS
Molecular Weight454.51 g/mol
Exact Mass454.11
IUPAC Name3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine
SMILESFc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)=CP2(=S)c2ccccc2)cc1
InChIInChI=1S/C27H20FN2PS/c28-23-18-16-22(17-19-23)27-29-30(24-12-6-2-7-13-24)26(21-10-4-1-5-11-21)20-31(27,32)25-14-8-3-9-15-25/h1-20H
InChIKeyAFAKWNOROGZDOD-UHFFFAOYSA-N
XLogP6.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
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-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine?
The IUPAC name of 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine (CID 4978470) is 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine?
The canonical SMILES for 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine is Fc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)=CP2(=S)c2ccccc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine?
The InChIKey is AFAKWNOROGZDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN2PS/c28-23-18-16-22(17-19-23)27-29-30(24-12-6-2-7-13-24)26(21-10-4-1-5-11-21)20-31(27,32)25-14-8-3-9-15-25/h1-20H.
What are the key properties of 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine?
3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine has a molecular weight of 454.51 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4,6-triphenyl-4-sulfanylidene-1,2,4λ5-diazaphosphinine is sourced from PubChem (CID 4978470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).