[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid

C26H19BO2 — CID 170653996

IUPAC[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid
SMILES[2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(B(O)O)c3ccccc23)c1[2H]
InChIInChI=1S/C26H19BO2/c28-27(29)26-23-15-6-4-13-21(23)25(22-14-5-7-16-24(22)26)20-12-8-11-19(17-20)18-9-2-1-3-10-18/h1-17,28-29H/i8D,11D,12D,17D
InChIKeyUKDBUZJPKSZSTR-KBVDQDMASA-N
MW378.27 g/mol
LogP5.01
Rot. Bonds3

About [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid

[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid (PubChem CID 170653996) has the molecular formula C26H19BO2 and a molecular weight of 378.27 g/mol. Its IUPAC name is [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid.

Molecular Properties

Compound Name[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid
PubChem CID170653996
Molecular FormulaC26H19BO2
Molecular Weight378.27 g/mol
Exact Mass378.17
IUPAC Name[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid
SMILES[2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(B(O)O)c3ccccc23)c1[2H]
InChIInChI=1S/C26H19BO2/c28-27(29)26-23-15-6-4-13-21(23)25(22-14-5-7-16-24(22)26)20-12-8-11-19(17-20)18-9-2-1-3-10-18/h1-17,28-29H/i8D,11D,12D,17D
InChIKeyUKDBUZJPKSZSTR-KBVDQDMASA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662505
7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
CID 170668026
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170661740
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid
CID 164787604
1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167419253
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[4-(10-phenylphenanthren-9-yl)phenyl]anthracene
CID 176646825

Frequently Asked Questions

What is the IUPAC name of [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid?
The IUPAC name of [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid (CID 170653996) is [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid.
What is the SMILES notation for [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid?
The canonical SMILES for [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid is [2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(B(O)O)c3ccccc23)c1[2H].
What is the InChIKey of [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid?
The InChIKey is UKDBUZJPKSZSTR-KBVDQDMASA-N. The full InChI is InChI=1S/C26H19BO2/c28-27(29)26-23-15-6-4-13-21(23)25(22-14-5-7-16-24(22)26)20-12-8-11-19(17-20)18-9-2-1-3-10-18/h1-17,28-29H/i8D,11D,12D,17D.
What are the key properties of [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid?
[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid has a molecular weight of 378.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid is sourced from PubChem (CID 170653996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).