1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione

C18H9Br24N3O3 — CID 18373673

IUPAC1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)n1c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c1=O
InChIInChI=1S/C18H9Br24N3O3/c1-7(19,20)10(25,26)13(31,32)16(37,38)43-4(46)44(17(39,40)14(33,34)11(27,28)8(2,21)22)6(48)45(5(43)47)18(41,42)15(35,36)12(29,30)9(3,23)24/h1-3H3
InChIKeyOSNUFFXFHKJHOF-UHFFFAOYSA-N
MW2232.98 g/mol
LogP16.81
Rot. Bonds12

About 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18373673) has the molecular formula C18H9Br24N3O3 and a molecular weight of 2232.98 g/mol. Its IUPAC name is 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18373673
Molecular FormulaC18H9Br24N3O3
Molecular Weight2232.98 g/mol
Exact Mass2209.10
IUPAC Name1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)n1c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c1=O
InChIInChI=1S/C18H9Br24N3O3/c1-7(19,20)10(25,26)13(31,32)16(37,38)43-4(46)44(17(39,40)14(33,34)11(27,28)8(2,21)22)6(48)45(5(43)47)18(41,42)15(35,36)12(29,30)9(3,23)24/h1-3H3
InChIKeyOSNUFFXFHKJHOF-UHFFFAOYSA-N
XLogP16.81
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002232.98
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione (CID 18373673) is 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione is CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)n1c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c1=O.
What is the InChIKey of 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OSNUFFXFHKJHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br24N3O3/c1-7(19,20)10(25,26)13(31,32)16(37,38)43-4(46)44(17(39,40)14(33,34)11(27,28)8(2,21)22)6(48)45(5(43)47)18(41,42)15(35,36)12(29,30)9(3,23)24/h1-3H3.
What are the key properties of 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 2232.98 g/mol, XLogP of 16.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1,1,2,2,3,3,4,4-octabromopentyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18373673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).