CID 157319493

C₃₈H₄₀B₂Br₂F₃N₁₆O₂S — CID 157319493

About CID 157319493

CID 157319493 (PubChem CID 157319493) has the molecular formula C₃₈H₄₀B₂Br₂F₃N₁₆O₂S and a molecular weight of 1023.34 g/mol.

Molecular Properties

• Compound Name: CID 157319493
• PubChem CID: 157319493
• Molecular Formula: C₃₈H₄₀B₂Br₂F₃N₁₆O₂S
• Molecular Weight: 1023.34 g/mol
• Exact Mass: 1021.17
• IUPAC Name: —
• SMILES: C.C.Nc1ncc(Br)nn1.Nc1nccnn1.[B]=NS.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.[C-]#[N+]c1ccc(Br)cc1F
• InChI: InChI=1S/C13H15BFNO2.C10H6FN5.C7H3BrFN.C3H3BrN4.C3H4N4.2CH4.BHNS/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;1-10-7-3-2-5(8)4-6(7)9;4-2-1-6-3(5)8-7-2;4-3-5-1-2-6-7-3;;;1-2-3/h6-8H,1-4H3;2-5H,(H2,12,14,16);2-4H;1H,(H2,5,6,8);1-2H,(H2,4,5,7);2*1H4;3H
• InChIKey: JRMFSTJXWQHGSK-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 237.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.34
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 157319493?

The IUPAC name of CID 157319493 (CID 157319493) is not available.

What is the SMILES notation for CID 157319493?

The canonical SMILES for CID 157319493 is C.C.Nc1ncc(Br)nn1.Nc1nccnn1.[B]=NS.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.[C-]#[N+]c1ccc(Br)cc1F.

What is the InChIKey of CID 157319493?

The InChIKey is JRMFSTJXWQHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2.C10H6FN5.C7H3BrFN.C3H3BrN4.C3H4N4.2CH4.BHNS/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;1-10-7-3-2-5(8)4-6(7)9;4-2-1-6-3(5)8-7-2;4-3-5-1-2-6-7-3;;;1-2-3/h6-8H,1-4H3;2-5H,(H2,12,14,16);2-4H;1H,(H2,5,6,8);1-2H,(H2,4,5,7);2*1H4;3H.

What are the key properties of CID 157319493?

CID 157319493 has a molecular weight of 1023.34 g/mol, XLogP of 8.75, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157319493 is sourced from PubChem (CID 157319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157319493 — identifiers, structure, computed properties (public domain)

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