(2-pyren-1-ylphenyl)boronic acid

C22H15BO2 — CID 87586549

IUPAC(2-pyren-1-ylphenyl)boronic acid
SMILESOB(O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H15BO2/c24-23(25)20-7-2-1-6-18(20)17-12-10-16-9-8-14-4-3-5-15-11-13-19(17)22(16)21(14)15/h1-13,24-25H
InChIKeyPCURZEQQFSODPG-UHFFFAOYSA-N
MW322.17 g/mol
LogP3.93
Rot. Bonds2

About (2-pyren-1-ylphenyl)boronic acid

(2-pyren-1-ylphenyl)boronic acid (PubChem CID 87586549) has the molecular formula C22H15BO2 and a molecular weight of 322.17 g/mol. Its IUPAC name is (2-pyren-1-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2-pyren-1-ylphenyl)boronic acid
PubChem CID87586549
Molecular FormulaC22H15BO2
Molecular Weight322.17 g/mol
Exact Mass322.12
IUPAC Name(2-pyren-1-ylphenyl)boronic acid
SMILESOB(O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H15BO2/c24-23(25)20-7-2-1-6-18(20)17-12-10-16-9-8-14-4-3-5-15-11-13-19(17)22(16)21(14)15/h1-13,24-25H
InChIKeyPCURZEQQFSODPG-UHFFFAOYSA-N
XLogP3.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 53.93
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_3', 'substructure': 'N/A'}

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Related Compounds

(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
1,8-di(pyren-1-yl)pyrene
CID 58915622
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium bromide
CID 162205661
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium chloride
CID 159113446
(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
CID 142752830
1-pyren-4-ylpyrene
CID 71343129
1-(8-bromonaphthalen-1-yl)pyrene
CID 102029905
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874

Frequently Asked Questions

What is the IUPAC name of (2-pyren-1-ylphenyl)boronic acid?
The IUPAC name of (2-pyren-1-ylphenyl)boronic acid (CID 87586549) is (2-pyren-1-ylphenyl)boronic acid.
What is the SMILES notation for (2-pyren-1-ylphenyl)boronic acid?
The canonical SMILES for (2-pyren-1-ylphenyl)boronic acid is OB(O)c1ccccc1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2-pyren-1-ylphenyl)boronic acid?
The InChIKey is PCURZEQQFSODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2/c24-23(25)20-7-2-1-6-18(20)17-12-10-16-9-8-14-4-3-5-15-11-13-19(17)22(16)21(14)15/h1-13,24-25H.
What are the key properties of (2-pyren-1-ylphenyl)boronic acid?
(2-pyren-1-ylphenyl)boronic acid has a molecular weight of 322.17 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyren-1-ylphenyl)boronic acid is sourced from PubChem (CID 87586549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).