(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)

C58H80BF5O7P2 — CID 172792442

About (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)

(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol) (PubChem CID 172792442) has the molecular formula C58H80BF5O7P2 and a molecular weight of 1057.02 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol).

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)
• PubChem CID: 172792442
• Molecular Formula: C58H80BF5O7P2
• Molecular Weight: 1057.02 g/mol
• Exact Mass: 1056.54
• IUPAC Name: (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)
• SMILES: CCCCCCCCCCCCC(O)COc1ccc(Pc2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc(Pc2ccccc2)cc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/2C26H39O2P.C6H2BF5O3/c2*1-2-3-4-5-6-7-8-9-10-12-15-23(27)22-28-24-18-20-26(21-19-24)29-25-16-13-11-14-17-25;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*11,13-14,16-21,23,27,29H,2-10,12,15,22H2,1H3;13-14H
• InChIKey: PTFVAPWTGRNPGQ-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.02
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)?

The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol) (CID 172792442) is (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol).

What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)?

The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol) is CCCCCCCCCCCCC(O)COc1ccc(Pc2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc(Pc2ccccc2)cc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)?

The InChIKey is PTFVAPWTGRNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H39O2P.C6H2BF5O3/c2*1-2-3-4-5-6-7-8-9-10-12-15-23(27)22-28-24-18-20-26(21-19-24)29-25-16-13-11-14-17-25;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*11,13-14,16-21,23,27,29H,2-10,12,15,22H2,1H3;13-14H.

What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)?

(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol) has a molecular weight of 1057.02 g/mol, XLogP of 13.46, 34 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol) is sourced from PubChem (CID 172792442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).