1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene

C14H6Br8O2 — CID 21328998

IUPAC1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene
SMILESBrc1cc(OCCOc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIInChI=1S/C14H6Br8O2/c15-5-3-7(11(19)13(21)9(5)17)23-1-2-24-8-4-6(16)10(18)14(22)12(8)20/h3-4H,1-2H2
InChIKeyGREIQDRDIWRYAZ-UHFFFAOYSA-N
MW845.43 g/mol
LogP9.24
Rot. Bonds5

About 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene

1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene (PubChem CID 21328998) has the molecular formula C14H6Br8O2 and a molecular weight of 845.43 g/mol. Its IUPAC name is 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene
PubChem CID21328998
Molecular FormulaC14H6Br8O2
Molecular Weight845.43 g/mol
Exact Mass837.38
IUPAC Name1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene
SMILESBrc1cc(OCCOc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIInChI=1S/C14H6Br8O2/c15-5-3-7(11(19)13(21)9(5)17)23-1-2-24-8-4-6(16)10(18)14(22)12(8)20/h3-4H,1-2H2
InChIKeyGREIQDRDIWRYAZ-UHFFFAOYSA-N
XLogP9.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.43
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene
CID 57181302
3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane
CID 57045238
1,2,3-tribromo-4-propoxybenzene
CID 70578874
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
1,2,4-tribromo-5-butoxybenzene
CID 101293487
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,2,3-tribromo-4-hexoxybenzene
CID 19820105
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198
1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169433966

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene?
The IUPAC name of 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene (CID 21328998) is 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene.
What is the SMILES notation for 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene?
The canonical SMILES for 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene is Brc1cc(OCCOc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene?
The InChIKey is GREIQDRDIWRYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br8O2/c15-5-3-7(11(19)13(21)9(5)17)23-1-2-24-8-4-6(16)10(18)14(22)12(8)20/h3-4H,1-2H2.
What are the key properties of 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene?
1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene has a molecular weight of 845.43 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrabromo-5-[2-(2,3,4,5-tetrabromophenoxy)ethoxy]benzene is sourced from PubChem (CID 21328998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).