CID 145460572

C₂₆H₂₆BN₅O₂ — CID 145460572

About CID 145460572

CID 145460572 (PubChem CID 145460572) has the molecular formula C₂₆H₂₆BN₅O₂ and a molecular weight of 451.34 g/mol.

Molecular Properties

• Compound Name: CID 145460572
• PubChem CID: 145460572
• Molecular Formula: C₂₆H₂₆BN₅O₂
• Molecular Weight: 451.34 g/mol
• Exact Mass: 451.22
• IUPAC Name: —
• SMILES: [B]c1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(Cc4ccccc4)N=C3N)cc2)c1
• InChI: InChI=1S/C26H26BN5O2/c1-26(15-18-6-3-2-4-7-18)23(33)32(24(28)31-26)17-20-12-10-19(11-13-20)16-29-25(34)30-22-9-5-8-21(27)14-22/h2-14H,15-17H2,1H3,(H2,28,31)(H2,29,30,34)
• InChIKey: SYNYCSTUVUKSAG-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
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 145460572?

The IUPAC name of CID 145460572 (CID 145460572) is not available.

What is the SMILES notation for CID 145460572?

The canonical SMILES for CID 145460572 is [B]c1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(Cc4ccccc4)N=C3N)cc2)c1.

What is the InChIKey of CID 145460572?

The InChIKey is SYNYCSTUVUKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BN5O2/c1-26(15-18-6-3-2-4-7-18)23(33)32(24(28)31-26)17-20-12-10-19(11-13-20)16-29-25(34)30-22-9-5-8-21(27)14-22/h2-14H,15-17H2,1H3,(H2,28,31)(H2,29,30,34).

What are the key properties of CID 145460572?

CID 145460572 has a molecular weight of 451.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 145460572 is sourced from PubChem (CID 145460572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145460572 — identifiers, structure, computed properties (public domain)

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