4,5,6-tris(2,3,4-tribromophenoxy)triazine

C21H6Br9N3O3 — CID 22182121

IUPAC4,5,6-tris(2,3,4-tribromophenoxy)triazine
SMILESBrc1ccc(Oc2nnnc(Oc3ccc(Br)c(Br)c3Br)c2Oc2ccc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O3/c22-7-1-4-10(16(28)13(7)25)34-19-20(35-11-5-2-8(23)14(26)17(11)29)31-33-32-21(19)36-12-6-3-9(24)15(27)18(12)30/h1-6H
InChIKeyCRGHZGPGIPFJID-UHFFFAOYSA-N
MW1067.43 g/mol
LogP12.11
Rot. Bonds6

About 4,5,6-tris(2,3,4-tribromophenoxy)triazine

4,5,6-tris(2,3,4-tribromophenoxy)triazine (PubChem CID 22182121) has the molecular formula C21H6Br9N3O3 and a molecular weight of 1067.43 g/mol. Its IUPAC name is 4,5,6-tris(2,3,4-tribromophenoxy)triazine.

Molecular Properties

Compound Name4,5,6-tris(2,3,4-tribromophenoxy)triazine
PubChem CID22182121
Molecular FormulaC21H6Br9N3O3
Molecular Weight1067.43 g/mol
Exact Mass1058.31
IUPAC Name4,5,6-tris(2,3,4-tribromophenoxy)triazine
SMILESBrc1ccc(Oc2nnnc(Oc3ccc(Br)c(Br)c3Br)c2Oc2ccc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O3/c22-7-1-4-10(16(28)13(7)25)34-19-20(35-11-5-2-8(23)14(26)17(11)29)31-33-32-21(19)36-12-6-3-9(24)15(27)18(12)30/h1-6H
InChIKeyCRGHZGPGIPFJID-UHFFFAOYSA-N
XLogP12.11
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.43
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The IUPAC name of 4,5,6-tris(2,3,4-tribromophenoxy)triazine (CID 22182121) is 4,5,6-tris(2,3,4-tribromophenoxy)triazine.
What is the SMILES notation for 4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The canonical SMILES for 4,5,6-tris(2,3,4-tribromophenoxy)triazine is Brc1ccc(Oc2nnnc(Oc3ccc(Br)c(Br)c3Br)c2Oc2ccc(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The InChIKey is CRGHZGPGIPFJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6Br9N3O3/c22-7-1-4-10(16(28)13(7)25)34-19-20(35-11-5-2-8(23)14(26)17(11)29)31-33-32-21(19)36-12-6-3-9(24)15(27)18(12)30/h1-6H.
What are the key properties of 4,5,6-tris(2,3,4-tribromophenoxy)triazine?
4,5,6-tris(2,3,4-tribromophenoxy)triazine has a molecular weight of 1067.43 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(2,3,4-tribromophenoxy)triazine is sourced from PubChem (CID 22182121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).