1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene

C14H8Br6O2 — CID 57181302

IUPAC1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene
SMILESBrc1cc(OCCOc2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
InChIInChI=1S/C14H8Br6O2/c15-9-3-7(4-10(16)13(9)19)21-1-2-22-8-5-11(17)14(20)12(18)6-8/h3-6H,1-2H2
InChIKeyWUUXWZGYDPDPGF-UHFFFAOYSA-N
MW687.64 g/mol
LogP7.72
Rot. Bonds5

About 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene

1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene (PubChem CID 57181302) has the molecular formula C14H8Br6O2 and a molecular weight of 687.64 g/mol. Its IUPAC name is 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene
PubChem CID57181302
Molecular FormulaC14H8Br6O2
Molecular Weight687.64 g/mol
Exact Mass681.56
IUPAC Name1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene
SMILESBrc1cc(OCCOc2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
InChIInChI=1S/C14H8Br6O2/c15-9-3-7(4-10(16)13(9)19)21-1-2-22-8-5-11(17)14(20)12(18)6-8/h3-6H,1-2H2
InChIKeyWUUXWZGYDPDPGF-UHFFFAOYSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 57.72
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene?
The IUPAC name of 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene (CID 57181302) is 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene.
What is the SMILES notation for 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene?
The canonical SMILES for 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene is Brc1cc(OCCOc2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene?
The InChIKey is WUUXWZGYDPDPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br6O2/c15-9-3-7(4-10(16)13(9)19)21-1-2-22-8-5-11(17)14(20)12(18)6-8/h3-6H,1-2H2.
What are the key properties of 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene?
1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene has a molecular weight of 687.64 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-5-[2-(3,4,5-tribromophenoxy)ethoxy]benzene is sourced from PubChem (CID 57181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).