CID 176959058

C₂₄H₁₉B₅ClFN₆O₂ — CID 176959058

About CID 176959058

CID 176959058 (PubChem CID 176959058) has the molecular formula C₂₄H₁₉B₅ClFN₆O₂ and a molecular weight of 531.97 g/mol.

Molecular Properties

• Compound Name: CID 176959058
• PubChem CID: 176959058
• Molecular Formula: C₂₄H₁₉B₅ClFN₆O₂
• Molecular Weight: 531.97 g/mol
• Exact Mass: 532.17
• IUPAC Name: —
• SMILES: [B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NC=O)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2
• InChI: InChI=1S/C24H19B5ClFN6O2/c1-11-16-7-14(31)3-4-15(16)19(32)12(8-33-2)5-17-20(13-6-18(39-11)22(34-9-13)35-10-38)37(36-21(17)30)24(28,29)23(25,26)27/h3-4,6-11H,5,32H2,1-2H3,(H,34,35,38)/b19-12-,33-8+/t11-/m1/s1
• InChIKey: BXMNWRYPWNHNDQ-GVKCKNSFSA-N
• XLogP: 1.90
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176959058?

The IUPAC name of CID 176959058 (CID 176959058) is not available.

What is the SMILES notation for CID 176959058?

The canonical SMILES for CID 176959058 is [B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NC=O)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2.

What is the InChIKey of CID 176959058?

The InChIKey is BXMNWRYPWNHNDQ-GVKCKNSFSA-N. The full InChI is InChI=1S/C24H19B5ClFN6O2/c1-11-16-7-14(31)3-4-15(16)19(32)12(8-33-2)5-17-20(13-6-18(39-11)22(34-9-13)35-10-38)37(36-21(17)30)24(28,29)23(25,26)27/h3-4,6-11H,5,32H2,1-2H3,(H,34,35,38)/b19-12-,33-8+/t11-/m1/s1.

What are the key properties of CID 176959058?

CID 176959058 has a molecular weight of 531.97 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176959058 is sourced from PubChem (CID 176959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176959058 — identifiers, structure, computed properties (public domain)

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