CID 165053916

C27H27BN2O2+ — CID 165053916

IUPAC—
SMILESCC(C)([OH2+])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/p+1
InChIKeyACLOTEXGVBMYBA-UHFFFAOYSA-O
MW422.34 g/mol
LogP5.08
Rot. Bonds5

About CID 165053916

CID 165053916 (PubChem CID 165053916) has the molecular formula C27H27BN2O2+ and a molecular weight of 422.34 g/mol.

Molecular Properties

Compound NameCID 165053916
PubChem CID165053916
Molecular FormulaC27H27BN2O2+
Molecular Weight422.34 g/mol
Exact Mass422.22
IUPAC Name—
SMILESCC(C)([OH2+])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/p+1
InChIKeyACLOTEXGVBMYBA-UHFFFAOYSA-O
XLogP5.08
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 165053916 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 165053916?
The IUPAC name of CID 165053916 (CID 165053916) is not available.
What is the SMILES notation for CID 165053916?
The canonical SMILES for CID 165053916 is CC(C)([OH2+])C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3[nH]c4ccccc4c23)cc1.
What is the InChIKey of CID 165053916?
The InChIKey is ACLOTEXGVBMYBA-UHFFFAOYSA-O. 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/p+1.
What are the key properties of CID 165053916?
CID 165053916 has a molecular weight of 422.34 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165053916 is sourced from PubChem (CID 165053916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).