1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene

C16H11Br — CID 58142225

IUPAC1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Br
InChIInChI=1S/C16H11Br/c17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyYRPIGRRBBMFFBE-LFFOKYCESA-N
MW294.24 g/mol
LogP5.27
Rot. Bonds1

About 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene

1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene (PubChem CID 58142225) has the molecular formula C16H11Br and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene.

Molecular Properties

Compound Name1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
PubChem CID58142225
Molecular FormulaC16H11Br
Molecular Weight294.24 g/mol
Exact Mass293.07
IUPAC Name1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Br
InChIInChI=1S/C16H11Br/c17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyYRPIGRRBBMFFBE-LFFOKYCESA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.24
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 166587690
1,2,3,4,5,6,7,8-octadeuterio-9,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 156656903
2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline
CID 168759250
1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 177076803
1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 167406242
1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene
CID 58233066
9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 167406859
1,2,3,4,7,8-hexadeuterio-6-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 167405602
1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 155641791
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 53245975
1,2,3,4-tetradeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 176786207
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenanthrene
CID 153474318

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The IUPAC name of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene (CID 58142225) is 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene.
What is the SMILES notation for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The canonical SMILES for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Br.
What is the InChIKey of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The InChIKey is YRPIGRRBBMFFBE-LFFOKYCESA-N. The full InChI is InChI=1S/C16H11Br/c17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D.
What are the key properties of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene has a molecular weight of 294.24 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene is sourced from PubChem (CID 58142225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).