1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene

C12H4Br6O — CID 86208463

IUPAC1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene
SMILESBrc1ccc(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br
InChIInChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-12-9(16)4-8(15)10(17)11(12)18/h1-4H
InChIKeyKRYHHTVQOOJNHQ-UHFFFAOYSA-N
MW643.59 g/mol
LogP8.05
Rot. Bonds2

About 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene

1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene (PubChem CID 86208463) has the molecular formula C12H4Br6O and a molecular weight of 643.59 g/mol. Its IUPAC name is 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene
PubChem CID86208463
Molecular FormulaC12H4Br6O
Molecular Weight643.59 g/mol
Exact Mass637.54
IUPAC Name1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene
SMILESBrc1ccc(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br
InChIInChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-12-9(16)4-8(15)10(17)11(12)18/h1-4H
InChIKeyKRYHHTVQOOJNHQ-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 58.05
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene?
The IUPAC name of 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene (CID 86208463) is 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene.
What is the SMILES notation for 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene?
The canonical SMILES for 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene is Brc1ccc(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br.
What is the InChIKey of 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene?
The InChIKey is KRYHHTVQOOJNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-12-9(16)4-8(15)10(17)11(12)18/h1-4H.
What are the key properties of 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene?
1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene has a molecular weight of 643.59 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene is sourced from PubChem (CID 86208463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).