CID 89210430

C22H23BN2O — CID 89210430

IUPAC—
SMILES[B]c1cc(COCC2(c3ccccc3)CCNCC2)nc2ccccc12
InChIInChI=1S/C22H23BN2O/c23-20-14-18(25-21-9-5-4-8-19(20)21)15-26-16-22(10-12-24-13-11-22)17-6-2-1-3-7-17/h1-9,14,24H,10-13,15-16H2
InChIKeyWRURUVNLFABYCL-UHFFFAOYSA-N
MW342.25 g/mol
LogP2.87
Rot. Bonds5

About CID 89210430

CID 89210430 (PubChem CID 89210430) has the molecular formula C22H23BN2O and a molecular weight of 342.25 g/mol.

Molecular Properties

Compound NameCID 89210430
PubChem CID89210430
Molecular FormulaC22H23BN2O
Molecular Weight342.25 g/mol
Exact Mass342.19
IUPAC Name—
SMILES[B]c1cc(COCC2(c3ccccc3)CCNCC2)nc2ccccc12
InChIInChI=1S/C22H23BN2O/c23-20-14-18(25-21-9-5-4-8-19(20)21)15-26-16-22(10-12-24-13-11-22)17-6-2-1-3-7-17/h1-9,14,24H,10-13,15-16H2
InChIKeyWRURUVNLFABYCL-UHFFFAOYSA-N
XLogP2.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 CID 89210430?
The IUPAC name of CID 89210430 (CID 89210430) is not available.
What is the SMILES notation for CID 89210430?
The canonical SMILES for CID 89210430 is [B]c1cc(COCC2(c3ccccc3)CCNCC2)nc2ccccc12.
What is the InChIKey of CID 89210430?
The InChIKey is WRURUVNLFABYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O/c23-20-14-18(25-21-9-5-4-8-19(20)21)15-26-16-22(10-12-24-13-11-22)17-6-2-1-3-7-17/h1-9,14,24H,10-13,15-16H2.
What are the key properties of CID 89210430?
CID 89210430 has a molecular weight of 342.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210430 is sourced from PubChem (CID 89210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).