1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one

C29H25N2O3P2+ — CID 177385802

IUPAC1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
SMILESCc1c(P(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)[p+](=O)n1Cc1ccccc1
InChIInChI=1S/C29H25N2O3P2/c1-23-28(36(34,26-18-10-4-11-19-26)27-20-12-5-13-21-27)29(32)31(25-16-8-3-9-17-25)35(33)30(23)22-24-14-6-2-7-15-24/h2-21H,22H2,1H3/q+1
InChIKeyMBTIPXQWUFTVAT-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.38
Rot. Bonds6

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

1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one (PubChem CID 177385802) has the molecular formula C29H25N2O3P2+ and a molecular weight of 511.48 g/mol. Its IUPAC name is 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one.

Molecular Properties

Compound Name1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
PubChem CID177385802
Molecular FormulaC29H25N2O3P2+
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC Name1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
SMILESCc1c(P(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)[p+](=O)n1Cc1ccccc1
InChIInChI=1S/C29H25N2O3P2/c1-23-28(36(34,26-18-10-4-11-19-26)27-20-12-5-13-21-27)29(32)31(25-16-8-3-9-17-25)35(33)30(23)22-24-14-6-2-7-15-24/h2-21H,22H2,1H3/q+1
InChIKeyMBTIPXQWUFTVAT-UHFFFAOYSA-N
XLogP5.38
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
CID 177497465
1-benzyl-2,5-dimethylpyrazol-3-one
CID 68678187
4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one
CID 102307113
1,3-dibenzyl-5,6-dimethylpyrimidine-2,4-dione
CID 11975773
2-benzyl-1,5-dimethylpyrazol-3-one
CID 12702480
diphenylphosphorylbenzene;terbium
CID 86595283
1-diphenylphosphoryl-4-[(4-diphenylphosphorylphenyl)methyl]benzene;ethane
CID 160886061
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11862870
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785336
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
1-benzyl-2-methylpyridin-4-one
CID 154013206

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The IUPAC name of 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one (CID 177385802) is 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one.
What is the SMILES notation for 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The canonical SMILES for 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one is Cc1c(P(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)[p+](=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
The InChIKey is MBTIPXQWUFTVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O3P2/c1-23-28(36(34,26-18-10-4-11-19-26)27-20-12-5-13-21-27)29(32)31(25-16-8-3-9-17-25)35(33)30(23)22-24-14-6-2-7-15-24/h2-21H,22H2,1H3/q+1.
What are the key properties of 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one?
1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one has a molecular weight of 511.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-diphenylphosphoryl-6-methyl-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one is sourced from PubChem (CID 177385802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).