CID 158629983

C₃₂H₁₈BBr₃Cl₂F₂N₅O₂S — CID 158629983

About CID 158629983

CID 158629983 (PubChem CID 158629983) has the molecular formula C₃₂H₁₈BBr₃Cl₂F₂N₅O₂S and a molecular weight of 896.02 g/mol.

Molecular Properties

• Compound Name: CID 158629983
• PubChem CID: 158629983
• Molecular Formula: C₃₂H₁₈BBr₃Cl₂F₂N₅O₂S
• Molecular Weight: 896.02 g/mol
• Exact Mass: 891.82
• IUPAC Name: —
• SMILES: O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS
• InChI: InChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;1-2-3/h1-7,15H;1-6,8H,7H2;3H
• InChIKey: XUEBVUGKVSXSQL-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.02
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158629983?

The IUPAC name of CID 158629983 (CID 158629983) is not available.

What is the SMILES notation for CID 158629983?

The canonical SMILES for CID 158629983 is O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS.

What is the InChIKey of CID 158629983?

The InChIKey is XUEBVUGKVSXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;1-2-3/h1-7,15H;1-6,8H,7H2;3H.

What are the key properties of CID 158629983?

CID 158629983 has a molecular weight of 896.02 g/mol, XLogP of 10.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158629983 is sourced from PubChem (CID 158629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158629983 — identifiers, structure, computed properties (public domain)

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