2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol

C12H5Br5O2 — CID 102420969

IUPAC2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol
SMILESOc1cc(Br)c(Oc2c(Br)cc(Br)cc2Br)cc1Br
InChIInChI=1S/C12H5Br5O2/c13-5-1-8(16)12(9(17)2-5)19-11-4-6(14)10(18)3-7(11)15/h1-4,18H
InChIKeyNYUYBKKCGWUGHU-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.00
Rot. Bonds2

About 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol

2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol (PubChem CID 102420969) has the molecular formula C12H5Br5O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol.

Molecular Properties

Compound Name2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol
PubChem CID102420969
Molecular FormulaC12H5Br5O2
Molecular Weight580.69 g/mol
Exact Mass575.62
IUPAC Name2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol
SMILESOc1cc(Br)c(Oc2c(Br)cc(Br)cc2Br)cc1Br
InChIInChI=1S/C12H5Br5O2/c13-5-1-8(16)12(9(17)2-5)19-11-4-6(14)10(18)3-7(11)15/h1-4,18H
InChIKeyNYUYBKKCGWUGHU-UHFFFAOYSA-N
XLogP7.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol?
The IUPAC name of 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol (CID 102420969) is 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol.
What is the SMILES notation for 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol?
The canonical SMILES for 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol is Oc1cc(Br)c(Oc2c(Br)cc(Br)cc2Br)cc1Br.
What is the InChIKey of 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol?
The InChIKey is NYUYBKKCGWUGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br5O2/c13-5-1-8(16)12(9(17)2-5)19-11-4-6(14)10(18)3-7(11)15/h1-4,18H.
What are the key properties of 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol?
2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol has a molecular weight of 580.69 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol is sourced from PubChem (CID 102420969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).