diphenylborinic acid;ethane;phenylboronic acid

C24H36B2O3 — CID 158022029

IUPACdiphenylborinic acid;ethane;phenylboronic acid
SMILESCC.CC.CC.OB(O)c1ccccc1.OB(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11BO.C6H7BO2.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*1-2/h1-10,14H;1-5,8-9H;3*1-2H3
InChIKeyFGECQEMSYSNSHK-UHFFFAOYSA-N
MW394.17 g/mol
LogP3.23
Rot. Bonds3

About diphenylborinic acid;ethane;phenylboronic acid

diphenylborinic acid;ethane;phenylboronic acid (PubChem CID 158022029) has the molecular formula C24H36B2O3 and a molecular weight of 394.17 g/mol. Its IUPAC name is diphenylborinic acid;ethane;phenylboronic acid.

Molecular Properties

Compound Namediphenylborinic acid;ethane;phenylboronic acid
PubChem CID158022029
Molecular FormulaC24H36B2O3
Molecular Weight394.17 g/mol
Exact Mass394.29
IUPAC Namediphenylborinic acid;ethane;phenylboronic acid
SMILESCC.CC.CC.OB(O)c1ccccc1.OB(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11BO.C6H7BO2.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*1-2/h1-10,14H;1-5,8-9H;3*1-2H3
InChIKeyFGECQEMSYSNSHK-UHFFFAOYSA-N
XLogP3.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenylborinic acid;ethane;phenylboronic acid?
The IUPAC name of diphenylborinic acid;ethane;phenylboronic acid (CID 158022029) is diphenylborinic acid;ethane;phenylboronic acid.
What is the SMILES notation for diphenylborinic acid;ethane;phenylboronic acid?
The canonical SMILES for diphenylborinic acid;ethane;phenylboronic acid is CC.CC.CC.OB(O)c1ccccc1.OB(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylborinic acid;ethane;phenylboronic acid?
The InChIKey is FGECQEMSYSNSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO.C6H7BO2.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*1-2/h1-10,14H;1-5,8-9H;3*1-2H3.
What are the key properties of diphenylborinic acid;ethane;phenylboronic acid?
diphenylborinic acid;ethane;phenylboronic acid has a molecular weight of 394.17 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylborinic acid;ethane;phenylboronic acid is sourced from PubChem (CID 158022029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).