1,2,3,4,8,9-hexabromodibenzofuran

C12H2Br6O — CID 57195030

IUPAC1,2,3,4,8,9-hexabromodibenzofuran
SMILESBrc1ccc2oc3c(Br)c(Br)c(Br)c(Br)c3c2c1Br
InChIInChI=1S/C12H2Br6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H
InChIKeyFWKQJDKJACVPSU-UHFFFAOYSA-N
MW641.57 g/mol
LogP8.16
Rot. Bonds

About 1,2,3,4,8,9-hexabromodibenzofuran

1,2,3,4,8,9-hexabromodibenzofuran (PubChem CID 57195030) has the molecular formula C12H2Br6O and a molecular weight of 641.57 g/mol. Its IUPAC name is 1,2,3,4,8,9-hexabromodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,8,9-hexabromodibenzofuran
PubChem CID57195030
Molecular FormulaC12H2Br6O
Molecular Weight641.57 g/mol
Exact Mass635.52
IUPAC Name1,2,3,4,8,9-hexabromodibenzofuran
SMILESBrc1ccc2oc3c(Br)c(Br)c(Br)c(Br)c3c2c1Br
InChIInChI=1S/C12H2Br6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H
InChIKeyFWKQJDKJACVPSU-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 1,2,3,4,8,9-hexabromodibenzofuran?
The IUPAC name of 1,2,3,4,8,9-hexabromodibenzofuran (CID 57195030) is 1,2,3,4,8,9-hexabromodibenzofuran.
What is the SMILES notation for 1,2,3,4,8,9-hexabromodibenzofuran?
The canonical SMILES for 1,2,3,4,8,9-hexabromodibenzofuran is Brc1ccc2oc3c(Br)c(Br)c(Br)c(Br)c3c2c1Br.
What is the InChIKey of 1,2,3,4,8,9-hexabromodibenzofuran?
The InChIKey is FWKQJDKJACVPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H.
What are the key properties of 1,2,3,4,8,9-hexabromodibenzofuran?
1,2,3,4,8,9-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 1,2,3,4,8,9-hexabromodibenzofuran is sourced from PubChem (CID 57195030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).