Sodium;hydride;1,1,2-triphenylbutoxyboronic acid

Name: Sodium;hydride;1,1,2-triphenylbutoxyboronic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₄BNaO₃ — CID 173273696

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACsodium;hydride;1,1,2-triphenylbutoxyboronic acid

SMILESCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+]

InChIInChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1

InChIKeyQEHWYZYCZOAPHX-UHFFFAOYSA-N

MW370.23 g/mol

LogP1.23

Rot. Bonds7

About Sodium;hydride;1,1,2-triphenylbutoxyboronic acid

Sodium;hydride;1,1,2-triphenylbutoxyboronic acid (PubChem CID 173273696) has the molecular formula C₂₂H₂₄BNaO₃ and a molecular weight of 370.23 g/mol. Its IUPAC name is sodium;hydride;1,1,2-triphenylbutoxyboronic acid.

Molecular Properties

Compound Name	Sodium;hydride;1,1,2-triphenylbutoxyboronic acid
PubChem CID	173273696
Molecular Formula	C₂₂H₂₄BNaO₃
Molecular Weight	370.23 g/mol
Exact Mass	370.17
IUPAC Name	sodium;hydride;1,1,2-triphenylbutoxyboronic acid
SMILES	CCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+]
InChI	InChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1
InChIKey	QEHWYZYCZOAPHX-UHFFFAOYSA-N
XLogP	1.23
TPSA	49.69 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.23
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;hydride;1,1,2-triphenylbutoxyboronic acid?

The IUPAC name of Sodium;hydride;1,1,2-triphenylbutoxyboronic acid (CID 173273696) is sodium;hydride;1,1,2-triphenylbutoxyboronic acid.

What is the SMILES notation for Sodium;hydride;1,1,2-triphenylbutoxyboronic acid?

The canonical SMILES for Sodium;hydride;1,1,2-triphenylbutoxyboronic acid is CCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.[H-].[Na+].

What is the InChIKey of Sodium;hydride;1,1,2-triphenylbutoxyboronic acid?

The InChIKey is QEHWYZYCZOAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO3.Na.H/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;;/h3-17,21,24-25H,2H2,1H3;;/q;+1;-1.

What are the key properties of Sodium;hydride;1,1,2-triphenylbutoxyboronic acid?

Sodium;hydride;1,1,2-triphenylbutoxyboronic acid has a molecular weight of 370.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;hydride;1,1,2-triphenylbutoxyboronic acid is sourced from PubChem (CID 173273696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 173273696 — identifiers, structure, computed properties (public domain)

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