[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid

C18H13BO2S — CID 172509567

IUPAC[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(B(O)O)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C18H13BO2S/c20-19(21)14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11,20-21H/i1D,2D,3D,4D,7D,10D,11D
InChIKeyUCMZHMIIUQGLJF-YCQFEDOXSA-N
MW311.22 g/mol
LogP3.40
Rot. Bonds2

About [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid

[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid (PubChem CID 172509567) has the molecular formula C18H13BO2S and a molecular weight of 311.22 g/mol. Its IUPAC name is [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid
PubChem CID172509567
Molecular FormulaC18H13BO2S
Molecular Weight311.22 g/mol
Exact Mass311.12
IUPAC Name[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(B(O)O)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C18H13BO2S/c20-19(21)14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11,20-21H/i1D,2D,3D,4D,7D,10D,11D
InChIKeyUCMZHMIIUQGLJF-YCQFEDOXSA-N
XLogP3.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748941
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153436595
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene
CID 156624986
2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168748667
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509598
2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177278909
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749051
3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine
CID 154587787
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739209
1,2,3,4,5,7,8-heptadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292533
2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
CID 175911585

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid?
The IUPAC name of [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid (CID 172509567) is [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid?
The canonical SMILES for [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(B(O)O)cc4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid?
The InChIKey is UCMZHMIIUQGLJF-YCQFEDOXSA-N. The full InChI is InChI=1S/C18H13BO2S/c20-19(21)14-8-5-12(6-9-14)13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11,20-21H/i1D,2D,3D,4D,7D,10D,11D.
What are the key properties of [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid?
[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid has a molecular weight of 311.22 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid is sourced from PubChem (CID 172509567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).