2,3,4,6,7,8-hexabromodibenzofuran

C12H2Br6O — CID 526307

IUPAC2,3,4,6,7,8-hexabromodibenzofuran
SMILESBrc1cc2c(oc3c(Br)c(Br)c(Br)cc32)c(Br)c1Br
InChIInChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H
InChIKeyGKJPDCOZDNSVRH-UHFFFAOYSA-N
MW641.57 g/mol
LogP8.16
Rot. Bonds

About 2,3,4,6,7,8-hexabromodibenzofuran

2,3,4,6,7,8-hexabromodibenzofuran (PubChem CID 526307) has the molecular formula C12H2Br6O and a molecular weight of 641.57 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexabromodibenzofuran.

Molecular Properties

Compound Name2,3,4,6,7,8-hexabromodibenzofuran
PubChem CID526307
Molecular FormulaC12H2Br6O
Molecular Weight641.57 g/mol
Exact Mass635.52
IUPAC Name2,3,4,6,7,8-hexabromodibenzofuran
SMILESBrc1cc2c(oc3c(Br)c(Br)c(Br)cc32)c(Br)c1Br
InChIInChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H
InChIKeyGKJPDCOZDNSVRH-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8-hexabromodibenzofuran?
The IUPAC name of 2,3,4,6,7,8-hexabromodibenzofuran (CID 526307) is 2,3,4,6,7,8-hexabromodibenzofuran.
What is the SMILES notation for 2,3,4,6,7,8-hexabromodibenzofuran?
The canonical SMILES for 2,3,4,6,7,8-hexabromodibenzofuran is Brc1cc2c(oc3c(Br)c(Br)c(Br)cc32)c(Br)c1Br.
What is the InChIKey of 2,3,4,6,7,8-hexabromodibenzofuran?
The InChIKey is GKJPDCOZDNSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H.
What are the key properties of 2,3,4,6,7,8-hexabromodibenzofuran?
2,3,4,6,7,8-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 2,3,4,6,7,8-hexabromodibenzofuran is sourced from PubChem (CID 526307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).