1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione

C26H25N2O3P — CID 4068034

IUPAC1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(CC)C1=O
InChIInChI=1S/C26H25N2O3P/c1-3-27-24(29)23(25(30)28(4-2)26(27)31)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyVNSWOFNNLLUFQY-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.98
Rot. Bonds5

About 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione

1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 4068034) has the molecular formula C26H25N2O3P and a molecular weight of 444.47 g/mol. Its IUPAC name is 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione
PubChem CID4068034
Molecular FormulaC26H25N2O3P
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(CC)C1=O
InChIInChI=1S/C26H25N2O3P/c1-3-27-24(29)23(25(30)28(4-2)26(27)31)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyVNSWOFNNLLUFQY-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.98
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 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione (CID 4068034) is 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is VNSWOFNNLLUFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O3P/c1-3-27-24(29)23(25(30)28(4-2)26(27)31)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione?
1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 444.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).