1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene

C18H13Br — CID 87220728

IUPAC1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C18H13Br/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyXWHCOAVJEOENNM-WOBVQUITSA-N
MW322.29 g/mol
LogP5.78
Rot. Bonds2

About 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene

1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene (PubChem CID 87220728) has the molecular formula C18H13Br and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
PubChem CID87220728
Molecular FormulaC18H13Br
Molecular Weight322.29 g/mol
Exact Mass321.10
IUPAC Name1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C18H13Br/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyXWHCOAVJEOENNM-WOBVQUITSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.29
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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
1,2,3,4,5-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-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 169297845
1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 58142225
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-bromo-2,3,4,5,6-pentadeuteriobenzene;1-bromo-2,3,5,6-tetradeuterio-4-iodobenzene;methane
CID 160545295
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170668010
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracene
CID 166587736
1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
CID 158853164

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The IUPAC name of 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene (CID 87220728) is 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene.
What is the SMILES notation for 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The canonical SMILES for 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The InChIKey is XWHCOAVJEOENNM-WOBVQUITSA-N. The full InChI is InChI=1S/C18H13Br/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene has a molecular weight of 322.29 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene is sourced from PubChem (CID 87220728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).