butoxy(pyren-1-yl)borinic acid

C20H19BO2 — CID 141214000

IUPACbutoxy(pyren-1-yl)borinic acid
SMILESCCCCOB(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19BO2/c1-2-3-13-23-21(22)18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h4-12,22H,2-3,13H2,1H3
InChIKeyMPKSJWFUYMZQQZ-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.09
Rot. Bonds5

About butoxy(pyren-1-yl)borinic acid

butoxy(pyren-1-yl)borinic acid (PubChem CID 141214000) has the molecular formula C20H19BO2 and a molecular weight of 302.18 g/mol. Its IUPAC name is butoxy(pyren-1-yl)borinic acid.

Molecular Properties

Compound Namebutoxy(pyren-1-yl)borinic acid
PubChem CID141214000
Molecular FormulaC20H19BO2
Molecular Weight302.18 g/mol
Exact Mass302.15
IUPAC Namebutoxy(pyren-1-yl)borinic acid
SMILESCCCCOB(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19BO2/c1-2-3-13-23-21(22)18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h4-12,22H,2-3,13H2,1H3
InChIKeyMPKSJWFUYMZQQZ-UHFFFAOYSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butoxy(pyren-1-yl)borinic acid?
The IUPAC name of butoxy(pyren-1-yl)borinic acid (CID 141214000) is butoxy(pyren-1-yl)borinic acid.
What is the SMILES notation for butoxy(pyren-1-yl)borinic acid?
The canonical SMILES for butoxy(pyren-1-yl)borinic acid is CCCCOB(O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of butoxy(pyren-1-yl)borinic acid?
The InChIKey is MPKSJWFUYMZQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BO2/c1-2-3-13-23-21(22)18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h4-12,22H,2-3,13H2,1H3.
What are the key properties of butoxy(pyren-1-yl)borinic acid?
butoxy(pyren-1-yl)borinic acid has a molecular weight of 302.18 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy(pyren-1-yl)borinic acid is sourced from PubChem (CID 141214000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).