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

C29H34N9O9PS — CID 3774339

IUPAC1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)n2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O
InChIInChI=1S/C29H34N9O9PS/c1-7-13-30-21(39)31(14-8-2)25(43)36(24(30)42)19-48(49,38-28(46)34(17-11-5)23(41)35(18-12-6)29(38)47)20-37-26(44)32(15-9-3)22(40)33(16-10-4)27(37)45/h7-12H,1-6,13-20H2
InChIKeyHRKFHBPFMXCJCO-UHFFFAOYSA-N
MW715.69 g/mol
LogP-2.18
Rot. Bonds17

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

1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 3774339) has the molecular formula C29H34N9O9PS and a molecular weight of 715.69 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID3774339
Molecular FormulaC29H34N9O9PS
Molecular Weight715.69 g/mol
Exact Mass715.19
IUPAC Name1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)n2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O
InChIInChI=1S/C29H34N9O9PS/c1-7-13-30-21(39)31(14-8-2)25(43)36(24(30)42)19-48(49,38-28(46)34(17-11-5)23(41)35(18-12-6)29(38)47)20-37-26(44)32(15-9-3)22(40)33(16-10-4)27(37)45/h7-12H,1-6,13-20H2
InChIKeyHRKFHBPFMXCJCO-UHFFFAOYSA-N
XLogP-2.18
TPSA198.00 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.69
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Related Compounds

1-[Bis[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioylmethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 2783950
1-[2-[Bis[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]amino]ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15836290

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 3774339) is 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CP(=S)(Cn2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)n2c(=O)n(CC=C)c(=O)n(CC=C)c2=O)c1=O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HRKFHBPFMXCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N9O9PS/c1-7-13-30-21(39)31(14-8-2)25(43)36(24(30)42)19-48(49,38-28(46)34(17-11-5)23(41)35(18-12-6)29(38)47)20-37-26(44)32(15-9-3)22(40)33(16-10-4)27(37)45/h7-12H,1-6,13-20H2.
What are the key properties of 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 715.69 g/mol, XLogP of -2.18, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-5-[[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphinothioyl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 3774339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).