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

C21H6Br9N3O6 — CID 18373651

IUPAC1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Oc2ccc(Br)c(Br)c2Br)c(=O)n(Oc2ccc(Br)c(Br)c2Br)c(=O)n1Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O6/c22-7-1-4-10(16(28)13(7)25)37-31-19(34)32(38-11-5-2-8(23)14(26)17(11)29)21(36)33(20(31)35)39-12-6-3-9(24)15(27)18(12)30/h1-6H
InChIKeyUIKWOEWVZXBHPC-UHFFFAOYSA-N
MW1115.43 g/mol
LogP8.56
Rot. Bonds6

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

1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18373651) has the molecular formula C21H6Br9N3O6 and a molecular weight of 1115.43 g/mol. Its IUPAC name is 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione
PubChem CID18373651
Molecular FormulaC21H6Br9N3O6
Molecular Weight1115.43 g/mol
Exact Mass1106.29
IUPAC Name1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Oc2ccc(Br)c(Br)c2Br)c(=O)n(Oc2ccc(Br)c(Br)c2Br)c(=O)n1Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O6/c22-7-1-4-10(16(28)13(7)25)37-31-19(34)32(38-11-5-2-8(23)14(26)17(11)29)21(36)33(20(31)35)39-12-6-3-9(24)15(27)18(12)30/h1-6H
InChIKeyUIKWOEWVZXBHPC-UHFFFAOYSA-N
XLogP8.56
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.43
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione (CID 18373651) is 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione is O=c1n(Oc2ccc(Br)c(Br)c2Br)c(=O)n(Oc2ccc(Br)c(Br)c2Br)c(=O)n1Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UIKWOEWVZXBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6Br9N3O6/c22-7-1-4-10(16(28)13(7)25)37-31-19(34)32(38-11-5-2-8(23)14(26)17(11)29)21(36)33(20(31)35)39-12-6-3-9(24)15(27)18(12)30/h1-6H.
What are the key properties of 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1115.43 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18373651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).