[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid

C20H15BO2 — CID 164787604

IUPAC[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C20H15BO2/c22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13,22-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyRVPCPPWNSMAZKR-WOBVQUITSA-N
MW311.23 g/mol
LogP3.34
Rot. Bonds2

About [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid

[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid (PubChem CID 164787604) has the molecular formula C20H15BO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid.

Molecular Properties

Compound Name[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid
PubChem CID164787604
Molecular FormulaC20H15BO2
Molecular Weight311.23 g/mol
Exact Mass311.20
IUPAC Name[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C20H15BO2/c22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13,22-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyRVPCPPWNSMAZKR-WOBVQUITSA-N
XLogP3.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.34
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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 153474303
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
CID 158440418
1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 177108213
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
[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid
CID 170653996
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167407088
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 153474926
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene
CID 166587652
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
1,2,3,4,6,7,9-heptadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 153474671
1,2,3,4,5,6,7-heptadeuterio-10-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 166571661
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 166587941

Frequently Asked Questions

What is the IUPAC name of [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid?
The IUPAC name of [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid (CID 164787604) is [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid.
What is the SMILES notation for [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid?
The canonical SMILES for [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid?
The InChIKey is RVPCPPWNSMAZKR-WOBVQUITSA-N. The full InChI is InChI=1S/C20H15BO2/c22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13,22-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid?
[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid has a molecular weight of 311.23 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid is sourced from PubChem (CID 164787604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).