CID 145482247

C26H29BN2O4 — CID 145482247

IUPAC—
SMILES[B]C1(C(=O)OCC)CCCN(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIInChI=1S/C26H29BN2O4/c1-3-31-25(30)26(27)14-7-15-29(18-26)16-20-10-12-22(13-11-20)32-17-23-19(2)33-24(28-23)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyJLWLKHDKCSYDMM-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.72
Rot. Bonds8

About CID 145482247

CID 145482247 (PubChem CID 145482247) has the molecular formula C26H29BN2O4 and a molecular weight of 444.34 g/mol.

Molecular Properties

Compound NameCID 145482247
PubChem CID145482247
Molecular FormulaC26H29BN2O4
Molecular Weight444.34 g/mol
Exact Mass444.22
IUPAC Name—
SMILES[B]C1(C(=O)OCC)CCCN(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIInChI=1S/C26H29BN2O4/c1-3-31-25(30)26(27)14-7-15-29(18-26)16-20-10-12-22(13-11-20)32-17-23-19(2)33-24(28-23)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyJLWLKHDKCSYDMM-UHFFFAOYSA-N
XLogP4.72
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 145482247?
The IUPAC name of CID 145482247 (CID 145482247) is not available.
What is the SMILES notation for CID 145482247?
The canonical SMILES for CID 145482247 is [B]C1(C(=O)OCC)CCCN(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)C1.
What is the InChIKey of CID 145482247?
The InChIKey is JLWLKHDKCSYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O4/c1-3-31-25(30)26(27)14-7-15-29(18-26)16-20-10-12-22(13-11-20)32-17-23-19(2)33-24(28-23)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-18H2,1-2H3.
What are the key properties of CID 145482247?
CID 145482247 has a molecular weight of 444.34 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145482247 is sourced from PubChem (CID 145482247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).