(4-methylphenyl)-phenylborinic acid

C26H26B2O2 — CID 143940886

IUPAC(4-methylphenyl)-phenylborinic acid
SMILESCc1ccc(B(O)c2ccccc2)cc1.Cc1ccc(B(O)c2ccccc2)cc1
InChIInChI=1S/2C13H13BO/c2*1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2*2-10,15H,1H3
InChIKeyFRAJBBGSBVMCEP-UHFFFAOYSA-N
MW392.12 g/mol
LogP2.19
Rot. Bonds4

About (4-methylphenyl)-phenylborinic acid

(4-methylphenyl)-phenylborinic acid (PubChem CID 143940886) has the molecular formula C26H26B2O2 and a molecular weight of 392.12 g/mol. Its IUPAC name is (4-methylphenyl)-phenylborinic acid.

Molecular Properties

Compound Name(4-methylphenyl)-phenylborinic acid
PubChem CID143940886
Molecular FormulaC26H26B2O2
Molecular Weight392.12 g/mol
Exact Mass392.21
IUPAC Name(4-methylphenyl)-phenylborinic acid
SMILESCc1ccc(B(O)c2ccccc2)cc1.Cc1ccc(B(O)c2ccccc2)cc1
InChIInChI=1S/2C13H13BO/c2*1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2*2-10,15H,1H3
InChIKeyFRAJBBGSBVMCEP-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl)borinic acid;methane
CID 158859792
(4-methylphenyl)-(4-phenoxyphenyl)borinic acid
CID 140548117
diphenylborinic acid;ethane;phenylboronic acid
CID 158022029
(3-ethylphenyl)-(4-methylphenyl)borinic acid
CID 58413893
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
CID 142235021
N-(4-methylphenyl)-phenylboronamidic acid
CID 101259053
benzene;bis(1,4-xylene)
CID 159472747
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
radon;toluene;1,4-xylene
CID 174747246
CID 175350571
CID 175350571

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenylborinic acid?
The IUPAC name of (4-methylphenyl)-phenylborinic acid (CID 143940886) is (4-methylphenyl)-phenylborinic acid.
What is the SMILES notation for (4-methylphenyl)-phenylborinic acid?
The canonical SMILES for (4-methylphenyl)-phenylborinic acid is Cc1ccc(B(O)c2ccccc2)cc1.Cc1ccc(B(O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)-phenylborinic acid?
The InChIKey is FRAJBBGSBVMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13BO/c2*1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2*2-10,15H,1H3.
What are the key properties of (4-methylphenyl)-phenylborinic acid?
(4-methylphenyl)-phenylborinic acid has a molecular weight of 392.12 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenylborinic acid is sourced from PubChem (CID 143940886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).