CID 145471206

C13H9B2N8 — CID 145471206

IUPAC—
SMILES[B]c1cn([B]Nc2ccc3nnc(-c4ccccc4)n3n2)nn1
InChIInChI=1S/C13H9B2N8/c14-10-8-22(21-17-10)15-16-11-6-7-12-18-19-13(23(12)20-11)9-4-2-1-3-5-9/h1-8H,(H,16,20)
InChIKeyUMWXXKGLJFUVQH-UHFFFAOYSA-N
MW298.90 g/mol
LogP-0.33
Rot. Bonds4

About CID 145471206

CID 145471206 (PubChem CID 145471206) has the molecular formula C13H9B2N8 and a molecular weight of 298.90 g/mol.

Molecular Properties

Compound NameCID 145471206
PubChem CID145471206
Molecular FormulaC13H9B2N8
Molecular Weight298.90 g/mol
Exact Mass299.11
IUPAC Name—
SMILES[B]c1cn([B]Nc2ccc3nnc(-c4ccccc4)n3n2)nn1
InChIInChI=1S/C13H9B2N8/c14-10-8-22(21-17-10)15-16-11-6-7-12-18-19-13(23(12)20-11)9-4-2-1-3-5-9/h1-8H,(H,16,20)
InChIKeyUMWXXKGLJFUVQH-UHFFFAOYSA-N
XLogP-0.33
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.90
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 145471206?
The IUPAC name of CID 145471206 (CID 145471206) is not available.
What is the SMILES notation for CID 145471206?
The canonical SMILES for CID 145471206 is [B]c1cn([B]Nc2ccc3nnc(-c4ccccc4)n3n2)nn1.
What is the InChIKey of CID 145471206?
The InChIKey is UMWXXKGLJFUVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9B2N8/c14-10-8-22(21-17-10)15-16-11-6-7-12-18-19-13(23(12)20-11)9-4-2-1-3-5-9/h1-8H,(H,16,20).
What are the key properties of CID 145471206?
CID 145471206 has a molecular weight of 298.90 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145471206 is sourced from PubChem (CID 145471206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).