5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one

C29H25N2O3P2+ — CID 177497465

IUPAC5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
SMILESCc1ccc(-n2c(C)c(P(=O)(c3ccccc3)c3ccccc3)c(=O)n(-c3ccccc3)[p+]2=O)cc1
InChIInChI=1S/C29H25N2O3P2/c1-22-18-20-25(21-19-22)30-23(2)28(29(32)31(35(30)33)24-12-6-3-7-13-24)36(34,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,1-2H3/q+1
InChIKeyNOKMYGYUQNEDTM-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.63
Rot. Bonds5

About 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one

5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one (PubChem CID 177497465) has the molecular formula C29H25N2O3P2+ and a molecular weight of 511.48 g/mol. Its IUPAC name is 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one.

Molecular Properties

Compound Name5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
PubChem CID177497465
Molecular FormulaC29H25N2O3P2+
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC Name5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
SMILESCc1ccc(-n2c(C)c(P(=O)(c3ccccc3)c3ccccc3)c(=O)n(-c3ccccc3)[p+]2=O)cc1
InChIInChI=1S/C29H25N2O3P2/c1-22-18-20-25(21-19-22)30-23(2)28(29(32)31(35(30)33)24-12-6-3-7-13-24)36(34,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,1-2H3/q+1
InChIKeyNOKMYGYUQNEDTM-UHFFFAOYSA-N
XLogP5.63
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one with MolForge

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Related Compounds

1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
CID 177385802
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 170695122
1,2-bis[bis(4-methylphenyl)phosphoryl]benzene
CID 139462616
4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one
CID 102307113
3-diphenylphosphoryl-1,5,7-trimethylquinolin-2-one
CID 132608908
2-diphenylphosphoryl-5-methyl-1-(4-methylphenyl)pyrrolidine
CID 164683445
diphenylphosphorylbenzene;terbium
CID 86595283
[6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazol-3-yl]-tris(4-methylphenyl)silane
CID 87159620
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11862870
phenylphosphonic acid;toluene
CID 174457204
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464

Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The IUPAC name of 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one (CID 177497465) is 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one.
What is the SMILES notation for 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The canonical SMILES for 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one is Cc1ccc(-n2c(C)c(P(=O)(c3ccccc3)c3ccccc3)c(=O)n(-c3ccccc3)[p+]2=O)cc1.
What is the InChIKey of 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The InChIKey is NOKMYGYUQNEDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O3P2/c1-22-18-20-25(21-19-22)30-23(2)28(29(32)31(35(30)33)24-12-6-3-7-13-24)36(34,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,1-2H3/q+1.
What are the key properties of 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one has a molecular weight of 511.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one is sourced from PubChem (CID 177497465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).