CID 176950572

C₂₃H₂₀B₉FN₂O — CID 176950572

About CID 176950572

CID 176950572 (PubChem CID 176950572) has the molecular formula C₂₃H₂₀B₉FN₂O and a molecular weight of 456.73 g/mol.

Molecular Properties

• Compound Name: CID 176950572
• PubChem CID: 176950572
• Molecular Formula: C₂₃H₂₀B₉FN₂O
• Molecular Weight: 456.73 g/mol
• Exact Mass: 458.24
• IUPAC Name: —
• SMILES: [B]C([B])([B])C(CC(=O)Nc1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C)(C([B])([B])[B])C([B])([B])[B]
• InChI: InChI=1S/C23H20B9FN2O/c1-12-7-17(35-6-5-14-9-16(33)4-3-15(14)11-35)8-13(2)19(12)34-18(36)10-20(21(24,25)26,22(27,28)29)23(30,31)32/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,34,36)
• InChIKey: ULDATLOTFZFWLX-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.73
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 176950572?

The IUPAC name of CID 176950572 (CID 176950572) is not available.

What is the SMILES notation for CID 176950572?

The canonical SMILES for CID 176950572 is [B]C([B])([B])C(CC(=O)Nc1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C)(C([B])([B])[B])C([B])([B])[B].

What is the InChIKey of CID 176950572?

The InChIKey is ULDATLOTFZFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20B9FN2O/c1-12-7-17(35-6-5-14-9-16(33)4-3-15(14)11-35)8-13(2)19(12)34-18(36)10-20(21(24,25)26,22(27,28)29)23(30,31)32/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,34,36).

What are the key properties of CID 176950572?

CID 176950572 has a molecular weight of 456.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176950572 is sourced from PubChem (CID 176950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176950572 — identifiers, structure, computed properties (public domain)

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