1,2,3,4,6,9-hexabromodibenzofuran

C12H2Br6O — CID 526220

IUPAC1,2,3,4,6,9-hexabromodibenzofuran
SMILESBrc1c(Br)c(Br)c2c(oc3c(Br)ccc(Br)c32)c1Br
InChIInChI=1S/C12H2Br6O/c13-3-1-2-4(14)11-5(3)6-7(15)8(16)9(17)10(18)12(6)19-11/h1-2H
InChIKeyYMYKEKSYAOWRQB-UHFFFAOYSA-N
MW641.57 g/mol
LogP8.16
Rot. Bonds

About 1,2,3,4,6,9-hexabromodibenzofuran

1,2,3,4,6,9-hexabromodibenzofuran (PubChem CID 526220) has the molecular formula C12H2Br6O and a molecular weight of 641.57 g/mol. Its IUPAC name is 1,2,3,4,6,9-hexabromodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,9-hexabromodibenzofuran
PubChem CID526220
Molecular FormulaC12H2Br6O
Molecular Weight641.57 g/mol
Exact Mass635.52
IUPAC Name1,2,3,4,6,9-hexabromodibenzofuran
SMILESBrc1c(Br)c(Br)c2c(oc3c(Br)ccc(Br)c32)c1Br
InChIInChI=1S/C12H2Br6O/c13-3-1-2-4(14)11-5(3)6-7(15)8(16)9(17)10(18)12(6)19-11/h1-2H
InChIKeyYMYKEKSYAOWRQB-UHFFFAOYSA-N
XLogP8.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 58.16
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,9-hexabromodibenzofuran?
The IUPAC name of 1,2,3,4,6,9-hexabromodibenzofuran (CID 526220) is 1,2,3,4,6,9-hexabromodibenzofuran.
What is the SMILES notation for 1,2,3,4,6,9-hexabromodibenzofuran?
The canonical SMILES for 1,2,3,4,6,9-hexabromodibenzofuran is Brc1c(Br)c(Br)c2c(oc3c(Br)ccc(Br)c32)c1Br.
What is the InChIKey of 1,2,3,4,6,9-hexabromodibenzofuran?
The InChIKey is YMYKEKSYAOWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br6O/c13-3-1-2-4(14)11-5(3)6-7(15)8(16)9(17)10(18)12(6)19-11/h1-2H.
What are the key properties of 1,2,3,4,6,9-hexabromodibenzofuran?
1,2,3,4,6,9-hexabromodibenzofuran has a molecular weight of 641.57 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,9-hexabromodibenzofuran is sourced from PubChem (CID 526220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).