1,2,3,4,9-pentabromodibenzofuran

C12H3Br5O — CID 71392419

IUPAC1,2,3,4,9-pentabromodibenzofuran
SMILESBrc1c(Br)c(Br)c2c(oc3cccc(Br)c32)c1Br
InChIInChI=1S/C12H3Br5O/c13-4-2-1-3-5-6(4)7-8(14)9(15)10(16)11(17)12(7)18-5/h1-3H
InChIKeyMHLCCKXNFQIESY-UHFFFAOYSA-N
MW562.68 g/mol
LogP7.40
Rot. Bonds

About 1,2,3,4,9-pentabromodibenzofuran

1,2,3,4,9-pentabromodibenzofuran (PubChem CID 71392419) has the molecular formula C12H3Br5O and a molecular weight of 562.68 g/mol. Its IUPAC name is 1,2,3,4,9-pentabromodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,9-pentabromodibenzofuran
PubChem CID71392419
Molecular FormulaC12H3Br5O
Molecular Weight562.68 g/mol
Exact Mass557.61
IUPAC Name1,2,3,4,9-pentabromodibenzofuran
SMILESBrc1c(Br)c(Br)c2c(oc3cccc(Br)c32)c1Br
InChIInChI=1S/C12H3Br5O/c13-4-2-1-3-5-6(4)7-8(14)9(15)10(16)11(17)12(7)18-5/h1-3H
InChIKeyMHLCCKXNFQIESY-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,8,9-hexabromodibenzofuran
CID 57195030
1,2,3,4,6,9-hexabromodibenzofuran
CID 526220
1,2,3,6-tetrabromodibenzofuran
CID 526230
1,7-dibromodibenzofuran
CID 6427988
1-bromo-6-naphthalen-1-yldibenzofuran
CID 134401872
1-bromo-6-nitrodibenzofuran
CID 142427337
4-bromo-2-chloro-1-benzofuran-3-carbaldehyde
CID 82380186
7-bromo-5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[1,2-b][1]benzofuran
CID 145373970
11-bromo-2-chloronaphtho[2,1-b][1]benzofuran
CID 176795836
1-bromo-7-methyldibenzofuran
CID 142340676
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
5-bromo-[1]benzofuro[2,3-c]pyridine
CID 166801895

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,9-pentabromodibenzofuran?
The IUPAC name of 1,2,3,4,9-pentabromodibenzofuran (CID 71392419) is 1,2,3,4,9-pentabromodibenzofuran.
What is the SMILES notation for 1,2,3,4,9-pentabromodibenzofuran?
The canonical SMILES for 1,2,3,4,9-pentabromodibenzofuran is Brc1c(Br)c(Br)c2c(oc3cccc(Br)c32)c1Br.
What is the InChIKey of 1,2,3,4,9-pentabromodibenzofuran?
The InChIKey is MHLCCKXNFQIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br5O/c13-4-2-1-3-5-6(4)7-8(14)9(15)10(16)11(17)12(7)18-5/h1-3H.
What are the key properties of 1,2,3,4,9-pentabromodibenzofuran?
1,2,3,4,9-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 1,2,3,4,9-pentabromodibenzofuran is sourced from PubChem (CID 71392419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).