1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane

C23H25N2PS — CID 3058112

IUPAC1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane
SMILESCc1ccc(N2CN(c3ccc(C)cc3)CP(=S)(c3ccccc3)C2)cc1
InChIInChI=1S/C23H25N2PS/c1-19-8-12-21(13-9-19)24-16-25(22-14-10-20(2)11-15-22)18-26(27,17-24)23-6-4-3-5-7-23/h3-15H,16-18H2,1-2H3
InChIKeyALEYOGYPQCQEEM-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.31
Rot. Bonds3

About 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane

1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane (PubChem CID 3058112) has the molecular formula C23H25N2PS and a molecular weight of 392.51 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane
PubChem CID3058112
Molecular FormulaC23H25N2PS
Molecular Weight392.51 g/mol
Exact Mass392.15
IUPAC Name1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane
SMILESCc1ccc(N2CN(c3ccc(C)cc3)CP(=S)(c3ccccc3)C2)cc1
InChIInChI=1S/C23H25N2PS/c1-19-8-12-21(13-9-19)24-16-25(22-14-10-20(2)11-15-22)18-26(27,17-24)23-6-4-3-5-7-23/h3-15H,16-18H2,1-2H3
InChIKeyALEYOGYPQCQEEM-UHFFFAOYSA-N
XLogP5.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane?
The IUPAC name of 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane (CID 3058112) is 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane.
What is the SMILES notation for 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane?
The canonical SMILES for 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane is Cc1ccc(N2CN(c3ccc(C)cc3)CP(=S)(c3ccccc3)C2)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane?
The InChIKey is ALEYOGYPQCQEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2PS/c1-19-8-12-21(13-9-19)24-16-25(22-14-10-20(2)11-15-22)18-26(27,17-24)23-6-4-3-5-7-23/h3-15H,16-18H2,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane?
1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane has a molecular weight of 392.51 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-5-phenyl-5-sulfanylidene-1,3,5lambda5-diazaphosphinane is sourced from PubChem (CID 3058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).