CID 159615385

C₆₀H₅₄BBr₃N₁₈O₄U — CID 159615385

About CID 159615385

CID 159615385 (PubChem CID 159615385) has the molecular formula C₆₀H₅₄BBr₃N₁₈O₄U and a molecular weight of 1581.78 g/mol.

Molecular Properties

• Compound Name: CID 159615385
• PubChem CID: 159615385
• Molecular Formula: C₆₀H₅₄BBr₃N₁₈O₄U
• Molecular Weight: 1581.78 g/mol
• Exact Mass: 1578.28
• IUPAC Name: —
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.O=C(O)c1ccc2cc(Br)cnc2c1.[3H][B].[U]
• InChI: InChI=1S/2C20H17BrN6O.C10H6BrNO2.C10H13N5.BH.U/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)14-7-6-13-8-15(21)10-22-17(13)9-14;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);1H;/i;;;;1T
• InChIKey: OLEDCYAFOTVQPF-CPJDLHOHSA-N
• XLogP: 12.52
• TPSA: 290.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.78
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159615385?

The IUPAC name of CID 159615385 (CID 159615385) is not available.

What is the SMILES notation for CID 159615385?

The canonical SMILES for CID 159615385 is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.O=C(O)c1ccc2cc(Br)cnc2c1.[3H][B].[U].

What is the InChIKey of CID 159615385?

The InChIKey is OLEDCYAFOTVQPF-CPJDLHOHSA-N. The full InChI is InChI=1S/2C20H17BrN6O.C10H6BrNO2.C10H13N5.BH.U/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)14-7-6-13-8-15(21)10-22-17(13)9-14;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);1H;/i;;;;1T;.

What are the key properties of CID 159615385?

CID 159615385 has a molecular weight of 1581.78 g/mol, XLogP of 12.52, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159615385 is sourced from PubChem (CID 159615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159615385 — identifiers, structure, computed properties (public domain)

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