1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C12H6Br4O — CID 12989314

IUPAC1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13c](O[13c]2[13cH][13cH][13c](Br)[13c](Br)[13cH]2)[13cH][13c]1Br
InChIInChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyRYGLOWMCGZHYRQ-WCGVKTIYSA-N
MW497.70 g/mol
LogP6.53
Rot. Bonds2

About 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 12989314) has the molecular formula C12H6Br4O and a molecular weight of 497.70 g/mol. Its IUPAC name is 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID12989314
Molecular FormulaC12H6Br4O
Molecular Weight497.70 g/mol
Exact Mass493.76
IUPAC Name1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13c](O[13c]2[13cH][13cH][13c](Br)[13c](Br)[13cH]2)[13cH][13c]1Br
InChIInChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyRYGLOWMCGZHYRQ-WCGVKTIYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene with MolForge

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Related Compounds

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CID 86208463
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(3,4-dibromophenyl) sulfite
CID 57145113
2-bromo-1-fluoro-4-phenoxybenzene
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1,2-dibromo-4-(6-bromohexoxy)benzene
CID 141347464
4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine
CID 106748501
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054
1-[2-bromo-4-(4-bromophenoxy)phenyl]ethanol
CID 114069916
4-(4-bromo-3-chlorophenoxy)benzaldehyde
CID 142325397
[2-bromo-4-(4-chlorophenoxy)phenyl]methanol
CID 66738685

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 12989314) is 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is Br[13c]1[13cH][13cH][13c](O[13c]2[13cH][13cH][13c](Br)[13c](Br)[13cH]2)[13cH][13c]1Br.
What is the InChIKey of 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is RYGLOWMCGZHYRQ-WCGVKTIYSA-N. The full InChI is InChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 497.70 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 12989314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).