CID 145061231

C26H29BN2O5 — CID 145061231

IUPAC—
SMILES[B]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)nc1)C(C)C
InChIInChI=1S/C26H29BN2O5/c1-18(2)29(26(32)19-13-14-21(28-17-19)23-11-8-16-34-23)25(27)20-9-5-6-10-22(20)33-15-7-3-4-12-24(30)31/h5-6,8-11,13-14,16-18,25H,3-4,7,12,15H2,1-2H3,(H,30,31)
InChIKeyYVGYHQWORYSYEM-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.08
Rot. Bonds12

About CID 145061231

CID 145061231 (PubChem CID 145061231) has the molecular formula C26H29BN2O5 and a molecular weight of 460.34 g/mol.

Molecular Properties

Compound NameCID 145061231
PubChem CID145061231
Molecular FormulaC26H29BN2O5
Molecular Weight460.34 g/mol
Exact Mass460.22
IUPAC Name—
SMILES[B]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)nc1)C(C)C
InChIInChI=1S/C26H29BN2O5/c1-18(2)29(26(32)19-13-14-21(28-17-19)23-11-8-16-34-23)25(27)20-9-5-6-10-22(20)33-15-7-3-4-12-24(30)31/h5-6,8-11,13-14,16-18,25H,3-4,7,12,15H2,1-2H3,(H,30,31)
InChIKeyYVGYHQWORYSYEM-UHFFFAOYSA-N
XLogP5.08
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 145061231?
The IUPAC name of CID 145061231 (CID 145061231) is not available.
What is the SMILES notation for CID 145061231?
The canonical SMILES for CID 145061231 is [B]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)nc1)C(C)C.
What is the InChIKey of CID 145061231?
The InChIKey is YVGYHQWORYSYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O5/c1-18(2)29(26(32)19-13-14-21(28-17-19)23-11-8-16-34-23)25(27)20-9-5-6-10-22(20)33-15-7-3-4-12-24(30)31/h5-6,8-11,13-14,16-18,25H,3-4,7,12,15H2,1-2H3,(H,30,31).
What are the key properties of CID 145061231?
CID 145061231 has a molecular weight of 460.34 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145061231 is sourced from PubChem (CID 145061231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).