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

C27H9Br12N3O4 — CID 87839841

IUPAC2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine
SMILESBrc1ccc(Oc2nnnc(Oc3ccc(Br)c(Br)c3Br)c2Oc2ccc(Br)c(Br)c2Br)c(Br)c1Br.Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O3.C6H3Br3O/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;7-3-1-2-4(10)6(9)5(3)8/h1-6H;1-2,10H
InChIKeyZIVCDNFKKJFOJZ-UHFFFAOYSA-N
MW1398.23 g/mol
LogP15.79
Rot. Bonds6

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

2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine (PubChem CID 87839841) has the molecular formula C27H9Br12N3O4 and a molecular weight of 1398.23 g/mol. Its IUPAC name is 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine.

Molecular Properties

Compound Name2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine
PubChem CID87839841
Molecular FormulaC27H9Br12N3O4
Molecular Weight1398.23 g/mol
Exact Mass1386.08
IUPAC Name2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine
SMILESBrc1ccc(Oc2nnnc(Oc3ccc(Br)c(Br)c3Br)c2Oc2ccc(Br)c(Br)c2Br)c(Br)c1Br.Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H6Br9N3O3.C6H3Br3O/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;7-3-1-2-4(10)6(9)5(3)8/h1-6H;1-2,10H
InChIKeyZIVCDNFKKJFOJZ-UHFFFAOYSA-N
XLogP15.79
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.23
LogP ≤ 515.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The IUPAC name of 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine (CID 87839841) is 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine.
What is the SMILES notation for 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The canonical SMILES for 2,3,4-tribromophenol;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.Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine?
The InChIKey is ZIVCDNFKKJFOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6Br9N3O3.C6H3Br3O/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;7-3-1-2-4(10)6(9)5(3)8/h1-6H;1-2,10H.
What are the key properties of 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine?
2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine has a molecular weight of 1398.23 g/mol, XLogP of 15.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine is sourced from PubChem (CID 87839841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).