1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene

C18H12Br2 — CID 163546389

IUPAC1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(-c2ccc(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])cc2)c([2H])c([2H])c1Br
InChIInChI=1S/C18H12Br2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyVAIPJQIPFPRJKJ-OIIWATDQSA-N
MW396.15 g/mol
LogP6.55
Rot. Bonds2

About 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene

1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene (PubChem CID 163546389) has the molecular formula C18H12Br2 and a molecular weight of 396.15 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene
PubChem CID163546389
Molecular FormulaC18H12Br2
Molecular Weight396.15 g/mol
Exact Mass393.98
IUPAC Name1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(-c2ccc(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])cc2)c([2H])c([2H])c1Br
InChIInChI=1S/C18H12Br2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyVAIPJQIPFPRJKJ-OIIWATDQSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.15
LogP ≤ 56.55
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-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
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
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
hexadecacyclo[56.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41.242,45.246,49.250,53.254,57]nonaconta-1(60),2(90),3,5(89),6(88),7,9(87),10(86),11,13(85),14(84),15,17(83),18(82),19,21(81),22(80),23,25(79),26(78),27,29(77),30(76),31,33(75),34,36,38,40,42,44,46,48,50,52,54,56,58,61,63,65,67,69,71,73-pentatetracontaene
CID 123382186
1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 58142225
2-bromo-1,3,4,5,7,8-hexadeuterio-6-naphthalen-2-ylnaphthalene
CID 164958779
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
2,3,4,5,6-pentadeuterio-N-[4-[4-[4-[4-(2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]phenyl]phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]aniline;2,3,4,5,6-pentadeuterio-N-[4-[4-(2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]aniline
CID 162012615
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
bicyclo[2.2.0]hexa-1,3,5-triene;hydroiodide
CID 174258467

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene?
The IUPAC name of 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene (CID 163546389) is 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene.
What is the SMILES notation for 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene?
The canonical SMILES for 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene is [2H]c1c([2H])c(-c2ccc(-c3c([2H])c([2H])c(Br)c([2H])c3[2H])cc2)c([2H])c([2H])c1Br.
What is the InChIKey of 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene?
The InChIKey is VAIPJQIPFPRJKJ-OIIWATDQSA-N. The full InChI is InChI=1S/C18H12Br2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H/i5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene?
1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene has a molecular weight of 396.15 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-bromo-2,3,5,6-tetradeuteriophenyl)phenyl]-2,3,5,6-tetradeuteriobenzene is sourced from PubChem (CID 163546389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).