CID 177143271

C₃₂H₃₄BFN₂O — CID 177143271

About CID 177143271

CID 177143271 (PubChem CID 177143271) has the molecular formula C₃₂H₃₄BFN₂O and a molecular weight of 492.45 g/mol.

Molecular Properties

• Compound Name: CID 177143271
• PubChem CID: 177143271
• Molecular Formula: C₃₂H₃₄BFN₂O
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.27
• IUPAC Name: —
• SMILES: [B]/C(=C/C)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C
• InChI: InChI=1S/C32H34BFN2O/c1-5-30(33)29-14-13-27(19-23(29)3)32(37)35-17-15-26(16-18-35)24(4)36(31-12-7-6-9-22(31)2)21-25-10-8-11-28(34)20-25/h5-14,19-20,26H,4,15-18,21H2,1-3H3/b30-5+
• InChIKey: IJLDBCGLDMBUHU-NZRVNVCISA-N
• XLogP: 7.04
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
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 177143271?

The IUPAC name of CID 177143271 (CID 177143271) is not available.

What is the SMILES notation for CID 177143271?

The canonical SMILES for CID 177143271 is [B]/C(=C/C)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C.

What is the InChIKey of CID 177143271?

The InChIKey is IJLDBCGLDMBUHU-NZRVNVCISA-N. The full InChI is InChI=1S/C32H34BFN2O/c1-5-30(33)29-14-13-27(19-23(29)3)32(37)35-17-15-26(16-18-35)24(4)36(31-12-7-6-9-22(31)2)21-25-10-8-11-28(34)20-25/h5-14,19-20,26H,4,15-18,21H2,1-3H3/b30-5+.

What are the key properties of CID 177143271?

CID 177143271 has a molecular weight of 492.45 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177143271 is sourced from PubChem (CID 177143271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177143271 — identifiers, structure, computed properties (public domain)

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