1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C26H29N6O7P — CID 3839026

IUPAC1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=O)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c2ccccc2)c1=O
InChIInChI=1S/C26H29N6O7P/c1-5-14-27-21(33)28(15-6-2)24(36)31(23(27)35)18-40(39,20-12-10-9-11-13-20)19-32-25(37)29(16-7-3)22(34)30(17-8-4)26(32)38/h5-13H,1-4,14-19H2
InChIKeyZUXZSHTXPOWHJA-UHFFFAOYSA-N
MW568.53 g/mol
LogP-0.30
Rot. Bonds13

About 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 3839026) has the molecular formula C26H29N6O7P and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID3839026
Molecular FormulaC26H29N6O7P
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=O)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c2ccccc2)c1=O
InChIInChI=1S/C26H29N6O7P/c1-5-14-27-21(33)28(15-6-2)24(36)31(23(27)35)18-40(39,20-12-10-9-11-13-20)19-32-25(37)29(16-7-3)22(34)30(17-8-4)26(32)38/h5-13H,1-4,14-19H2
InChIKeyZUXZSHTXPOWHJA-UHFFFAOYSA-N
XLogP-0.30
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

1,3-Diallyl-5-[3-(diphenylphosphino)propyl]-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 14953667
1-{[(Chloromethyl)(phenyl)phosphoryl]methyl}-3,5-di(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione
CID 3892982
1-(3-Diphenylphosphorylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 14953670
[Phenyl(piperidine-1-carbonyl)phosphoryl]-piperidin-1-ylmethanone
CID 168151386
1-[[Chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 11894537
1-[[Chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 11894538
1-(2-Diphenylphosphanylethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848106
1-(4-Diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848107
1-(5-Diphenylphosphanylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848108
1-(6-Diphenylphosphanylhexyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848109
1,3,5-Triethyl-2-phenyl-1,3,5,2-triazaphosphinane-4,6-dione
CID 101046524

Frequently Asked Questions

What is the IUPAC name of 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 3839026) is 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CP(=O)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c2ccccc2)c1=O.
What is the InChIKey of 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZUXZSHTXPOWHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N6O7P/c1-5-14-27-21(33)28(15-6-2)24(36)31(23(27)35)18-40(39,20-12-10-9-11-13-20)19-32-25(37)29(16-7-3)22(34)30(17-8-4)26(32)38/h5-13H,1-4,14-19H2.
What are the key properties of 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 568.53 g/mol, XLogP of -0.30, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 3839026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).