boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)

C102H80BF56O3P3 — CID 173225328

About boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)

boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene) (PubChem CID 173225328) has the molecular formula C102H80BF56O3P3 and a molecular weight of 2521.38 g/mol. Its IUPAC name is boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene).

Molecular Properties

• Compound Name: boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)
• PubChem CID: 173225328
• Molecular Formula: C102H80BF56O3P3
• Molecular Weight: 2521.38 g/mol
• Exact Mass: 2520.45
• IUPAC Name: boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)
• SMILES: CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O
• InChI: InChI=1S/3C18H23F8P.4C12H2F8.BH3O3/c3*1-4-6-8-27(10-11(3)7-5-2)13-9-12(19)15(20)14(16(13)21)17(22,23)18(24,25)26;4*13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;2-1(3)4/h3*9,11H,4-8,10H2,1-3H3;4*1-2H;2-4H
• InChIKey: PTPBAXGFQCQWDD-UHFFFAOYSA-N
• XLogP: 37.12
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2521.38
LogP ≤ 5	37.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)?

The IUPAC name of boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene) (CID 173225328) is boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene).

What is the SMILES notation for boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)?

The canonical SMILES for boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene) is CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCCCP(CC(C)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.

What is the InChIKey of boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)?

The InChIKey is PTPBAXGFQCQWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H23F8P.4C12H2F8.BH3O3/c3*1-4-6-8-27(10-11(3)7-5-2)13-9-12(19)15(20)14(16(13)21)17(22,23)18(24,25)26;4*13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;2-1(3)4/h3*9,11H,4-8,10H2,1-3H3;4*1-2H;2-4H.

What are the key properties of boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)?

boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene) has a molecular weight of 2521.38 g/mol, XLogP of 37.12, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene) is sourced from PubChem (CID 173225328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).