CID 165053917

C27H26BN2O2 — CID 165053917

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C27H26BN2O2/c1-26(2,31)27(3,4)32-28-18-15-13-17(14-16-18)24-23-19-9-5-7-11-21(19)30-25(23)20-10-6-8-12-22(20)29-24/h5-16,30-31H,1-4H3
InChIKeyACLOTEXGVBMYBA-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.35
Rot. Bonds5

About CID 165053917

CID 165053917 (PubChem CID 165053917) has the molecular formula C27H26BN2O2 and a molecular weight of 421.33 g/mol.

Molecular Properties

Compound NameCID 165053917
PubChem CID165053917
Molecular FormulaC27H26BN2O2
Molecular Weight421.33 g/mol
Exact Mass421.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C27H26BN2O2/c1-26(2,31)27(3,4)32-28-18-15-13-17(14-16-18)24-23-19-9-5-7-11-21(19)30-25(23)20-10-6-8-12-22(20)29-24/h5-16,30-31H,1-4H3
InChIKeyACLOTEXGVBMYBA-UHFFFAOYSA-N
XLogP5.35
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
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 165053917?
The IUPAC name of CID 165053917 (CID 165053917) is not available.
What is the SMILES notation for CID 165053917?
The canonical SMILES for CID 165053917 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3[nH]c4ccccc4c23)cc1.
What is the InChIKey of CID 165053917?
The InChIKey is ACLOTEXGVBMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN2O2/c1-26(2,31)27(3,4)32-28-18-15-13-17(14-16-18)24-23-19-9-5-7-11-21(19)30-25(23)20-10-6-8-12-22(20)29-24/h5-16,30-31H,1-4H3.
What are the key properties of CID 165053917?
CID 165053917 has a molecular weight of 421.33 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165053917 is sourced from PubChem (CID 165053917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).