CID 158859747

C₅₀H₆₂BrClF₄N₁₆O₄S₄ — CID 158859747

About CID 158859747

CID 158859747 (PubChem CID 158859747) has the molecular formula C₅₀H₆₂BrClF₄N₁₆O₄S₄ and a molecular weight of 1272.78 g/mol.

Molecular Properties

• Compound Name: CID 158859747
• PubChem CID: 158859747
• Molecular Formula: C₅₀H₆₂BrClF₄N₁₆O₄S₄
• Molecular Weight: 1272.78 g/mol
• Exact Mass: 1270.30
• IUPAC Name: —
• SMILES: CCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.[2H][2H]
• InChI: InChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1H/i;;;;;1+1D
• InChIKey: JAMWAONAUZMWIN-RUMSNVNRSA-N
• XLogP: 13.64
• TPSA: 248.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.78
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158859747?

The IUPAC name of CID 158859747 (CID 158859747) is not available.

What is the SMILES notation for CID 158859747?

The canonical SMILES for CID 158859747 is CCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.[2H][2H].

What is the InChIKey of CID 158859747?

The InChIKey is JAMWAONAUZMWIN-RUMSNVNRSA-N. The full InChI is InChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1H/i;;;;;1+1D.

What are the key properties of CID 158859747?

CID 158859747 has a molecular weight of 1272.78 g/mol, XLogP of 13.64, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158859747 is sourced from PubChem (CID 158859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859747 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.