CID 136694139

C₂₀H₁₈BN₄ — CID 136694139

About CID 136694139

CID 136694139 (PubChem CID 136694139) has the molecular formula C₂₀H₁₈BN₄ and a molecular weight of 325.20 g/mol.

Molecular Properties

• Compound Name: CID 136694139
• PubChem CID: 136694139
• Molecular Formula: C₂₀H₁₈BN₄
• Molecular Weight: 325.20 g/mol
• Exact Mass: 325.16
• IUPAC Name: —
• SMILES: Cc1cc(-c2ccccc2)n([B]n2nc(-c3ccccc3)cc2C)n1
• InChI: InChI=1S/C20H18BN4/c1-15-13-20(18-11-7-4-8-12-18)25(22-15)21-24-16(2)14-19(23-24)17-9-5-3-6-10-17/h3-14H,1-2H3
• InChIKey: XAMCXPPOHXQKOB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.20
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 136694139?

The IUPAC name of CID 136694139 (CID 136694139) is not available.

What is the SMILES notation for CID 136694139?

The canonical SMILES for CID 136694139 is Cc1cc(-c2ccccc2)n([B]n2nc(-c3ccccc3)cc2C)n1.

What is the InChIKey of CID 136694139?

The InChIKey is XAMCXPPOHXQKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN4/c1-15-13-20(18-11-7-4-8-12-18)25(22-15)21-24-16(2)14-19(23-24)17-9-5-3-6-10-17/h3-14H,1-2H3.

What are the key properties of CID 136694139?

CID 136694139 has a molecular weight of 325.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 136694139 is sourced from PubChem (CID 136694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136694139 — identifiers, structure, computed properties (public domain)

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