1,2,4,6,7-pentabromodibenzofuran

C12H3Br5O — CID 526238

IUPAC1,2,4,6,7-pentabromodibenzofuran
SMILESBrc1ccc2c(oc3c(Br)cc(Br)c(Br)c32)c1Br
InChIInChI=1S/C12H3Br5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H
InChIKeyFYCPIPVDIYQOBA-UHFFFAOYSA-N
MW562.68 g/mol
LogP7.40
Rot. Bonds

About 1,2,4,6,7-pentabromodibenzofuran

1,2,4,6,7-pentabromodibenzofuran (PubChem CID 526238) has the molecular formula C12H3Br5O and a molecular weight of 562.68 g/mol. Its IUPAC name is 1,2,4,6,7-pentabromodibenzofuran.

Molecular Properties

Compound Name1,2,4,6,7-pentabromodibenzofuran
PubChem CID526238
Molecular FormulaC12H3Br5O
Molecular Weight562.68 g/mol
Exact Mass557.61
IUPAC Name1,2,4,6,7-pentabromodibenzofuran
SMILESBrc1ccc2c(oc3c(Br)cc(Br)c(Br)c32)c1Br
InChIInChI=1S/C12H3Br5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H
InChIKeyFYCPIPVDIYQOBA-UHFFFAOYSA-N
XLogP7.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7-pentabromodibenzofuran?
The IUPAC name of 1,2,4,6,7-pentabromodibenzofuran (CID 526238) is 1,2,4,6,7-pentabromodibenzofuran.
What is the SMILES notation for 1,2,4,6,7-pentabromodibenzofuran?
The canonical SMILES for 1,2,4,6,7-pentabromodibenzofuran is Brc1ccc2c(oc3c(Br)cc(Br)c(Br)c32)c1Br.
What is the InChIKey of 1,2,4,6,7-pentabromodibenzofuran?
The InChIKey is FYCPIPVDIYQOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H.
What are the key properties of 1,2,4,6,7-pentabromodibenzofuran?
1,2,4,6,7-pentabromodibenzofuran has a molecular weight of 562.68 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,7-pentabromodibenzofuran is sourced from PubChem (CID 526238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).