CID 174625960

C24H21BNO2 — CID 174625960

IUPAC—
SMILESO.O.[B](c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C24H17BN.2H2O/c1-3-9-18(10-4-1)25-19-15-16-24-22(17-19)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;;/h1-17H;2*1H2
InChIKeyPNUYZUHBCNCEFN-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.79
Rot. Bonds3

About CID 174625960

CID 174625960 (PubChem CID 174625960) has the molecular formula C24H21BNO2 and a molecular weight of 366.25 g/mol.

Molecular Properties

Compound NameCID 174625960
PubChem CID174625960
Molecular FormulaC24H21BNO2
Molecular Weight366.25 g/mol
Exact Mass366.17
IUPAC Name—
SMILESO.O.[B](c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C24H17BN.2H2O/c1-3-9-18(10-4-1)25-19-15-16-24-22(17-19)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;;/h1-17H;2*1H2
InChIKeyPNUYZUHBCNCEFN-UHFFFAOYSA-N
XLogP2.79
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174625960?
The IUPAC name of CID 174625960 (CID 174625960) is not available.
What is the SMILES notation for CID 174625960?
The canonical SMILES for CID 174625960 is O.O.[B](c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of CID 174625960?
The InChIKey is PNUYZUHBCNCEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BN.2H2O/c1-3-9-18(10-4-1)25-19-15-16-24-22(17-19)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;;/h1-17H;2*1H2.
What are the key properties of CID 174625960?
CID 174625960 has a molecular weight of 366.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174625960 is sourced from PubChem (CID 174625960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).