1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene

C12H4Br6O — CID 169441227

IUPAC1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene
SMILESBrc1ccc(O[13c]2[13cH][13c](Br)[13c](Br)[13cH][13c]2Br)c(Br)c1Br
InChIInChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H/i3+1,4+1,6+1,7+1,8+1,10+1
InChIKeyIZFQCEZFGCMHOM-BUAWHRFHSA-N
MW649.54 g/mol
LogP8.05
Rot. Bonds2

About 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene

1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene (PubChem CID 169441227) has the molecular formula C12H4Br6O and a molecular weight of 649.54 g/mol. Its IUPAC name is 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene
PubChem CID169441227
Molecular FormulaC12H4Br6O
Molecular Weight649.54 g/mol
Exact Mass643.56
IUPAC Name1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene
SMILESBrc1ccc(O[13c]2[13cH][13c](Br)[13c](Br)[13cH][13c]2Br)c(Br)c1Br
InChIInChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H/i3+1,4+1,6+1,7+1,8+1,10+1
InChIKeyIZFQCEZFGCMHOM-BUAWHRFHSA-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 ≤ 500649.54
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-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene?
The IUPAC name of 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene (CID 169441227) is 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene.
What is the SMILES notation for 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene?
The canonical SMILES for 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene is Brc1ccc(O[13c]2[13cH][13c](Br)[13c](Br)[13cH][13c]2Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene?
The InChIKey is IZFQCEZFGCMHOM-BUAWHRFHSA-N. The full InChI is InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H/i3+1,4+1,6+1,7+1,8+1,10+1.
What are the key properties of 1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene?
1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene has a molecular weight of 649.54 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-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene is sourced from PubChem (CID 169441227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).