1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane

C13H13Br2I — CID 160545295

IUPAC1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane
SMILESC.[2H]c1c([2H])c(I)c([2H])c([2H])c1Br.[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChIInChI=1S/C6H4BrI.C6H5Br.CH4/c7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;/h1-4H;1-5H;1H4/i1D,2D,3D,4D;1D,2D,3D,4D,5D;
InChIKeyQXIPQIAVVJWRBA-GDMXBRTASA-N
MW465.01 g/mol
LogP6.14
Rot. Bonds

About 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane

1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane (PubChem CID 160545295) has the molecular formula C13H13Br2I and a molecular weight of 465.01 g/mol. Its IUPAC name is 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane.

Molecular Properties

Compound Name1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane
PubChem CID160545295
Molecular FormulaC13H13Br2I
Molecular Weight465.01 g/mol
Exact Mass462.90
IUPAC Name1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane
SMILESC.[2H]c1c([2H])c(I)c([2H])c([2H])c1Br.[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChIInChI=1S/C6H4BrI.C6H5Br.CH4/c7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;/h1-4H;1-5H;1H4/i1D,2D,3D,4D;1D,2D,3D,4D,5D;
InChIKeyQXIPQIAVVJWRBA-GDMXBRTASA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
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
1,5-dibromo-2,3,4-trideuteriobenzene
CID 177285460
2-bromo-1,3,4,5,6,7,8-heptadeuterionaphthalene
CID 89310078
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene
CID 163546389
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 169297845
1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene
CID 164847127
2,6-dibromo-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142699048
1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 58142225
1,2,3,4,5,6-hexadeuterio(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 101103333
1,3,5-tribromo-2,4,6-trideuteriobenzene
CID 122236902

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane?
The IUPAC name of 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane (CID 160545295) is 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane.
What is the SMILES notation for 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane?
The canonical SMILES for 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane is C.[2H]c1c([2H])c(I)c([2H])c([2H])c1Br.[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H].
What is the InChIKey of 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane?
The InChIKey is QXIPQIAVVJWRBA-GDMXBRTASA-N. The full InChI is InChI=1S/C6H4BrI.C6H5Br.CH4/c7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;/h1-4H;1-5H;1H4/i1D,2D,3D,4D;1D,2D,3D,4D,5D;.
What are the key properties of 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane?
1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane has a molecular weight of 465.01 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane is sourced from PubChem (CID 160545295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).