1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene

C12H3Br7O — CID 71362095

IUPAC1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
SMILESBrc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H3Br7O/c13-4-1-2-5(14)6(3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyYRNMIFAQDSUFTR-UHFFFAOYSA-N
MW722.48 g/mol
LogP8.82
Rot. Bonds2

About 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene

1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene (PubChem CID 71362095) has the molecular formula C12H3Br7O and a molecular weight of 722.48 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
PubChem CID71362095
Molecular FormulaC12H3Br7O
Molecular Weight722.48 g/mol
Exact Mass715.45
IUPAC Name1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
SMILESBrc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H3Br7O/c13-4-1-2-5(14)6(3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyYRNMIFAQDSUFTR-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.48
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-tetrabromo-4-(2,5-dibromophenoxy)benzene
CID 86208455
1,4-dibromo-2-(2,5-dibromophenoxy)benzene
CID 19792406
1,4-dibromo-2-(2,4-dibromophenoxy)benzene
CID 15509892
1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene
CID 72941821
2,4-dibromo-3-(2,4-dibromophenoxy)phenol
CID 139597677
(2,5-dibromophenyl) 2-chloroacetate
CID 122539584
4-bromo-2-(5-bromo-2-fluorophenoxy)-3-fluorophenol
CID 54022068
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
1,4-dibromo-2-[(4-bromophenyl)methoxy]benzene
CID 59330950
1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169433966
1,4-dibromo-2-butoxybenzene
CID 69260452
3,5-dibromo-2-(2,4-dibromophenoxy)benzene-1,4-diol
CID 102140384

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene (CID 71362095) is 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene is Brc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene?
The InChIKey is YRNMIFAQDSUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br7O/c13-4-1-2-5(14)6(3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene?
1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene has a molecular weight of 722.48 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene is sourced from PubChem (CID 71362095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).