CID 70902535

C16H12BN6 — CID 70902535

IUPAC—
SMILES[B](n1ccc(-c2ccccn2)n1)n1ccc(-c2ccccn2)n1
InChIInChI=1S/C16H12BN6/c1-3-9-18-13(5-1)15-7-11-22(20-15)17-23-12-8-16(21-23)14-6-2-4-10-19-14/h1-12H
InChIKeyGFTQUJKIRIQJCU-UHFFFAOYSA-N
MW299.13 g/mol
LogP2.13
Rot. Bonds4

About CID 70902535

CID 70902535 (PubChem CID 70902535) has the molecular formula C16H12BN6 and a molecular weight of 299.13 g/mol.

Molecular Properties

Compound NameCID 70902535
PubChem CID70902535
Molecular FormulaC16H12BN6
Molecular Weight299.13 g/mol
Exact Mass299.12
IUPAC Name—
SMILES[B](n1ccc(-c2ccccn2)n1)n1ccc(-c2ccccn2)n1
InChIInChI=1S/C16H12BN6/c1-3-9-18-13(5-1)15-7-11-22(20-15)17-23-12-8-16(21-23)14-6-2-4-10-19-14/h1-12H
InChIKeyGFTQUJKIRIQJCU-UHFFFAOYSA-N
XLogP2.13
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 70902535?
The IUPAC name of CID 70902535 (CID 70902535) is not available.
What is the SMILES notation for CID 70902535?
The canonical SMILES for CID 70902535 is [B](n1ccc(-c2ccccn2)n1)n1ccc(-c2ccccn2)n1.
What is the InChIKey of CID 70902535?
The InChIKey is GFTQUJKIRIQJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN6/c1-3-9-18-13(5-1)15-7-11-22(20-15)17-23-12-8-16(21-23)14-6-2-4-10-19-14/h1-12H.
What are the key properties of CID 70902535?
CID 70902535 has a molecular weight of 299.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70902535 is sourced from PubChem (CID 70902535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).