1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene

C12H9Br — CID 88865397

IUPAC1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(Br)c2)c([2H])c1[2H]
InChIInChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H/i1D,2D,3D,5D,6D
InChIKeyUSYQKCQEVBFJRP-XFEWCBMOSA-N
MW238.14 g/mol
LogP4.12
Rot. Bonds1

About 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene

1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 88865397) has the molecular formula C12H9Br and a molecular weight of 238.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
PubChem CID88865397
Molecular FormulaC12H9Br
Molecular Weight238.14 g/mol
Exact Mass237.02
IUPAC Name1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(Br)c2)c([2H])c1[2H]
InChIInChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H/i1D,2D,3D,5D,6D
InChIKeyUSYQKCQEVBFJRP-XFEWCBMOSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3-phenylbenzene
CID 16449
(3-bromo-2,4,5,6-tetradeuteriophenyl)-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
CID 164843260
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
1-bromo-3-phenylbenzene;ethane
CID 163977967
3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517677
CID 88582840
CID 88582840
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-bromo-3-(3-bromophenyl)-5-phenylbenzene
CID 90126090
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 169297845
2,6-dibromo-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142699048

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene (CID 88865397) is 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(-c2cccc(Br)c2)c([2H])c1[2H].
What is the InChIKey of 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is USYQKCQEVBFJRP-XFEWCBMOSA-N. The full InChI is InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H/i1D,2D,3D,5D,6D.
What are the key properties of 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene?
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 238.14 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 88865397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).