CID 23021441

C28H26B2O4 — CID 23021441

IUPAC—
SMILESOc1ccccc1[B]c1ccc(OCCCCOc2ccc([B]c3ccccc3O)cc2)cc1
InChIInChI=1S/C28H26B2O4/c31-27-9-3-1-7-25(27)29-21-11-15-23(16-12-21)33-19-5-6-20-34-24-17-13-22(14-18-24)30-26-8-2-4-10-28(26)32/h1-4,7-18,31-32H,5-6,19-20H2
InChIKeyRGBUOQXXUZTFRK-UHFFFAOYSA-N
MW448.14 g/mol
LogP2.65
Rot. Bonds11

About CID 23021441

CID 23021441 (PubChem CID 23021441) has the molecular formula C28H26B2O4 and a molecular weight of 448.14 g/mol.

Molecular Properties

Compound NameCID 23021441
PubChem CID23021441
Molecular FormulaC28H26B2O4
Molecular Weight448.14 g/mol
Exact Mass448.20
IUPAC Name—
SMILESOc1ccccc1[B]c1ccc(OCCCCOc2ccc([B]c3ccccc3O)cc2)cc1
InChIInChI=1S/C28H26B2O4/c31-27-9-3-1-7-25(27)29-21-11-15-23(16-12-21)33-19-5-6-20-34-24-17-13-22(14-18-24)30-26-8-2-4-10-28(26)32/h1-4,7-18,31-32H,5-6,19-20H2
InChIKeyRGBUOQXXUZTFRK-UHFFFAOYSA-N
XLogP2.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 23021441?
The IUPAC name of CID 23021441 (CID 23021441) is not available.
What is the SMILES notation for CID 23021441?
The canonical SMILES for CID 23021441 is Oc1ccccc1[B]c1ccc(OCCCCOc2ccc([B]c3ccccc3O)cc2)cc1.
What is the InChIKey of CID 23021441?
The InChIKey is RGBUOQXXUZTFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26B2O4/c31-27-9-3-1-7-25(27)29-21-11-15-23(16-12-21)33-19-5-6-20-34-24-17-13-22(14-18-24)30-26-8-2-4-10-28(26)32/h1-4,7-18,31-32H,5-6,19-20H2.
What are the key properties of CID 23021441?
CID 23021441 has a molecular weight of 448.14 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23021441 is sourced from PubChem (CID 23021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).