CID 158639078

C₁₆H₁₄B₂Br₃N₄O₃ — CID 158639078

About CID 158639078

CID 158639078 (PubChem CID 158639078) has the molecular formula C₁₆H₁₄B₂Br₃N₄O₃ and a molecular weight of 571.65 g/mol.

Molecular Properties

• Compound Name: CID 158639078
• PubChem CID: 158639078
• Molecular Formula: C₁₆H₁₄B₂Br₃N₄O₃
• Molecular Weight: 571.65 g/mol
• Exact Mass: 568.88
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Br)c1.C[B]OOCB=O
• InChI: InChI=1S/C7H4Br2N2.C7H5BrN2.C2H5B2O3/c8-6-1-2-7-5(3-6)4-10-11(7)9;8-6-1-2-7-5(3-6)4-9-10-7;1-3-7-6-2-4-5/h1-4H;1-4H,(H,9,10);2H2,1H3
• InChIKey: GVXWEXDHQUOREF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158639078?

The IUPAC name of CID 158639078 (CID 158639078) is not available.

What is the SMILES notation for CID 158639078?

The canonical SMILES for CID 158639078 is Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Br)c1.C[B]OOCB=O.

What is the InChIKey of CID 158639078?

The InChIKey is GVXWEXDHQUOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N2.C7H5BrN2.C2H5B2O3/c8-6-1-2-7-5(3-6)4-10-11(7)9;8-6-1-2-7-5(3-6)4-9-10-7;1-3-7-6-2-4-5/h1-4H;1-4H,(H,9,10);2H2,1H3.

What are the key properties of CID 158639078?

CID 158639078 has a molecular weight of 571.65 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158639078 is sourced from PubChem (CID 158639078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158639078 — identifiers, structure, computed properties (public domain)

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