CID 169127216

C24H17B6ClFN3O6 — CID 169127216

IUPAC—
SMILESO=CN1Cc2c(F)cccc2O1.[B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B]
InChIInChI=1S/C16H11B6ClN2O4.C8H6FNO2/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22;9-7-2-1-3-8-6(7)4-10(5-11)12-8/h2-4,7H,5-6H2,1H3;1-3,5H,4H2
InChIKeyJIVXEXUHPUQUSO-UHFFFAOYSA-N
MW562.74 g/mol
LogP0.46
Rot. Bonds5

About CID 169127216

CID 169127216 (PubChem CID 169127216) has the molecular formula C24H17B6ClFN3O6 and a molecular weight of 562.74 g/mol.

Molecular Properties

Compound NameCID 169127216
PubChem CID169127216
Molecular FormulaC24H17B6ClFN3O6
Molecular Weight562.74 g/mol
Exact Mass563.13
IUPAC Name—
SMILESO=CN1Cc2c(F)cccc2O1.[B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B]
InChIInChI=1S/C16H11B6ClN2O4.C8H6FNO2/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22;9-7-2-1-3-8-6(7)4-10(5-11)12-8/h2-4,7H,5-6H2,1H3;1-3,5H,4H2
InChIKeyJIVXEXUHPUQUSO-UHFFFAOYSA-N
XLogP0.46
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169127216?
The IUPAC name of CID 169127216 (CID 169127216) is not available.
What is the SMILES notation for CID 169127216?
The canonical SMILES for CID 169127216 is O=CN1Cc2c(F)cccc2O1.[B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B].
What is the InChIKey of CID 169127216?
The InChIKey is JIVXEXUHPUQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11B6ClN2O4.C8H6FNO2/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22;9-7-2-1-3-8-6(7)4-10(5-11)12-8/h2-4,7H,5-6H2,1H3;1-3,5H,4H2.
What are the key properties of CID 169127216?
CID 169127216 has a molecular weight of 562.74 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169127216 is sourced from PubChem (CID 169127216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).