1,2,3,6-tetrabromodibenzofuran

C12H4Br4O — CID 526230

IUPAC1,2,3,6-tetrabromodibenzofuran
SMILESBrc1cc2oc3c(Br)cccc3c2c(Br)c1Br
InChIInChI=1S/C12H4Br4O/c13-6-3-1-2-5-9-8(17-12(5)6)4-7(14)10(15)11(9)16/h1-4H
InChIKeyPOHZMKFDLJSOEY-UHFFFAOYSA-N
MW483.78 g/mol
LogP6.64
Rot. Bonds

About 1,2,3,6-tetrabromodibenzofuran

1,2,3,6-tetrabromodibenzofuran (PubChem CID 526230) has the molecular formula C12H4Br4O and a molecular weight of 483.78 g/mol. Its IUPAC name is 1,2,3,6-tetrabromodibenzofuran.

Molecular Properties

Compound Name1,2,3,6-tetrabromodibenzofuran
PubChem CID526230
Molecular FormulaC12H4Br4O
Molecular Weight483.78 g/mol
Exact Mass479.70
IUPAC Name1,2,3,6-tetrabromodibenzofuran
SMILESBrc1cc2oc3c(Br)cccc3c2c(Br)c1Br
InChIInChI=1S/C12H4Br4O/c13-6-3-1-2-5-9-8(17-12(5)6)4-7(14)10(15)11(9)16/h1-4H
InChIKeyPOHZMKFDLJSOEY-UHFFFAOYSA-N
XLogP6.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.64
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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Related Compounds

18-bromo-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 164960874
1,2,3,4,9-pentabromodibenzofuran
CID 71392419
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
4-bromo-6-phenyldibenzofuran;4-phenyldibenzofuran
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CID 6427988
4-bromodibenzofuran;4-phenylaniline
CID 122673561
1-bromo-6-naphthalen-1-yldibenzofuran
CID 134401872
3,8-dibromo-2-phenylchromen-4-one
CID 91664816
8-bromo-2-sulfanylchromen-4-one
CID 156876199
4-bromodibenzofuran-2-amine
CID 122462972
5,9-dibromonaphtho[2,1-b][1]benzofuran
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2-(5-bromo-9-oxoxanthen-3-yl)acetic acid
CID 174550643

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrabromodibenzofuran?
The IUPAC name of 1,2,3,6-tetrabromodibenzofuran (CID 526230) is 1,2,3,6-tetrabromodibenzofuran.
What is the SMILES notation for 1,2,3,6-tetrabromodibenzofuran?
The canonical SMILES for 1,2,3,6-tetrabromodibenzofuran is Brc1cc2oc3c(Br)cccc3c2c(Br)c1Br.
What is the InChIKey of 1,2,3,6-tetrabromodibenzofuran?
The InChIKey is POHZMKFDLJSOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br4O/c13-6-3-1-2-5-9-8(17-12(5)6)4-7(14)10(15)11(9)16/h1-4H.
What are the key properties of 1,2,3,6-tetrabromodibenzofuran?
1,2,3,6-tetrabromodibenzofuran has a molecular weight of 483.78 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrabromodibenzofuran is sourced from PubChem (CID 526230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).