1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C12H3Br7O — CID 169433966

IUPAC1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBrc1cc(Br)c(O[13c]2[13c](Br)[13cH][13c](Br)[13c](Br)[13c]2Br)cc1Br
InChIInChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H/i2+1,7+1,8+1,10+1,11+1,12+1
InChIKeyILPSCQCLBHQUEM-HQRWGFFJSA-N
MW728.44 g/mol
LogP8.82
Rot. Bonds2

About 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 169433966) has the molecular formula C12H3Br7O and a molecular weight of 728.44 g/mol. Its IUPAC name is 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID169433966
Molecular FormulaC12H3Br7O
Molecular Weight728.44 g/mol
Exact Mass721.47
IUPAC Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBrc1cc(Br)c(O[13c]2[13c](Br)[13cH][13c](Br)[13c](Br)[13c]2Br)cc1Br
InChIInChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H/i2+1,7+1,8+1,10+1,11+1,12+1
InChIKeyILPSCQCLBHQUEM-HQRWGFFJSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.44
LogP ≤ 58.82
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-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 169433966) is 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is Brc1cc(Br)c(O[13c]2[13c](Br)[13cH][13c](Br)[13c](Br)[13c]2Br)cc1Br.
What is the InChIKey of 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is ILPSCQCLBHQUEM-HQRWGFFJSA-N. The full InChI is InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H/i2+1,7+1,8+1,10+1,11+1,12+1.
What are the key properties of 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 728.44 g/mol, XLogP of 8.82, 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-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 169433966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).