1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene

C12H8Br2 — CID 170663253

IUPAC1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(Br)c([2H])c(Br)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyHIHYAKDOWUFGBK-PGRXLJNUSA-N
MW320.05 g/mol
LogP4.88
Rot. Bonds1

About 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene

1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene (PubChem CID 170663253) has the molecular formula C12H8Br2 and a molecular weight of 320.05 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
PubChem CID170663253
Molecular FormulaC12H8Br2
Molecular Weight320.05 g/mol
Exact Mass317.95
IUPAC Name1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(Br)c([2H])c(Br)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyHIHYAKDOWUFGBK-PGRXLJNUSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
CID 87220728
1,3,5-tribromo-2,4,6-trideuteriobenzene
CID 122236902
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 169297845
2-(4-bromo-2,3,5,6-tetradeuteriophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926644
1-bromo-3-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriobenzene
CID 175970687
1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 88961806
1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 177108213
2,6-dibromo-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142699048
2-bromo-1,3,4,5,6,7,8-heptadeuterionaphthalene
CID 89310078
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171402884
1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene
CID 163546389

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene (CID 170663253) is 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene is [2H]c1c([2H])c([2H])c(-c2c([2H])c(Br)c([2H])c(Br)c2[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene?
The InChIKey is HIHYAKDOWUFGBK-PGRXLJNUSA-N. The full InChI is InChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene?
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene has a molecular weight of 320.05 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene is sourced from PubChem (CID 170663253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).