[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid

C32H21BO2 — CID 118992312

IUPAC[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
SMILESOB(O)c1ccc2ccc3c(-c4ccc(-c5cccc6ccccc56)cc4)ccc4ccc1c2c43
InChIInChI=1S/C32H21BO2/c34-33(35)30-19-15-24-13-17-28-27(16-12-23-14-18-29(30)32(24)31(23)28)22-10-8-21(9-11-22)26-7-3-5-20-4-1-2-6-25(20)26/h1-19,34-35H
InChIKeyJLABOADCWLPWLX-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.75
Rot. Bonds3

About [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid

[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid (PubChem CID 118992312) has the molecular formula C32H21BO2 and a molecular weight of 448.33 g/mol. Its IUPAC name is [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid.

Molecular Properties

Compound Name[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
PubChem CID118992312
Molecular FormulaC32H21BO2
Molecular Weight448.33 g/mol
Exact Mass448.16
IUPAC Name[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
SMILESOB(O)c1ccc2ccc3c(-c4ccc(-c5cccc6ccccc56)cc4)ccc4ccc1c2c43
InChIInChI=1S/C32H21BO2/c34-33(35)30-19-15-24-13-17-28-27(16-12-23-14-18-29(30)32(24)31(23)28)22-10-8-21(9-11-22)26-7-3-5-20-4-1-2-6-25(20)26/h1-19,34-35H
InChIKeyJLABOADCWLPWLX-UHFFFAOYSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 56.75
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-pyren-1-ylphenyl)boronic acid
CID 87586549
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
[4-(4-phenylphenyl)naphthalen-1-yl]boronic acid
CID 73099569
6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene
CID 158602938
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352

Frequently Asked Questions

What is the IUPAC name of [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid?
The IUPAC name of [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid (CID 118992312) is [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid.
What is the SMILES notation for [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid?
The canonical SMILES for [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid is OB(O)c1ccc2ccc3c(-c4ccc(-c5cccc6ccccc56)cc4)ccc4ccc1c2c43.
What is the InChIKey of [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid?
The InChIKey is JLABOADCWLPWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BO2/c34-33(35)30-19-15-24-13-17-28-27(16-12-23-14-18-29(30)32(24)31(23)28)22-10-8-21(9-11-22)26-7-3-5-20-4-1-2-6-25(20)26/h1-19,34-35H.
What are the key properties of [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid?
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid has a molecular weight of 448.33 g/mol, XLogP of 6.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid is sourced from PubChem (CID 118992312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).