CID 159978105

C₂₉H₃₁BBrF₄N₁₀O₂ — CID 159978105

About CID 159978105

CID 159978105 (PubChem CID 159978105) has the molecular formula C₂₉H₃₁BBrF₄N₁₀O₂ and a molecular weight of 718.34 g/mol.

Molecular Properties

• Compound Name: CID 159978105
• PubChem CID: 159978105
• Molecular Formula: C₂₉H₃₁BBrF₄N₁₀O₂
• Molecular Weight: 718.34 g/mol
• Exact Mass: 717.18
• IUPAC Name: —
• SMILES: C.Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1cccc(Br)n1.O[B]Oc1cnc(N2CC3C(C2)C3(F)F)nc1
• InChI: InChI=1S/C14H13F2N5.C9H9BF2N3O2.C5H5BrN2.CH4/c15-14(16)9-6-21(7-10(9)14)13-18-4-8(5-19-13)11-2-1-3-12(17)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)17-10-16;6-4-2-1-3-5(7)8-4;/h1-5,9-10H,6-7H2,(H2,17,20);1-2,6-7,16H,3-4H2;1-3H,(H2,7,8);1H4
• InChIKey: MJZLNAXTKDHQMA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 165.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.34
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159978105?

The IUPAC name of CID 159978105 (CID 159978105) is not available.

What is the SMILES notation for CID 159978105?

The canonical SMILES for CID 159978105 is C.Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1cccc(Br)n1.O[B]Oc1cnc(N2CC3C(C2)C3(F)F)nc1.

What is the InChIKey of CID 159978105?

The InChIKey is MJZLNAXTKDHQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5.C9H9BF2N3O2.C5H5BrN2.CH4/c15-14(16)9-6-21(7-10(9)14)13-18-4-8(5-19-13)11-2-1-3-12(17)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)17-10-16;6-4-2-1-3-5(7)8-4;/h1-5,9-10H,6-7H2,(H2,17,20);1-2,6-7,16H,3-4H2;1-3H,(H2,7,8);1H4.

What are the key properties of CID 159978105?

CID 159978105 has a molecular weight of 718.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159978105 is sourced from PubChem (CID 159978105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159978105 — identifiers, structure, computed properties (public domain)

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