[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C46H39BF15O2P — CID 102289183

About [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 102289183) has the molecular formula C46H39BF15O2P and a molecular weight of 950.57 g/mol. Its IUPAC name is [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 102289183
• Molecular Formula: C46H39BF15O2P
• Molecular Weight: 950.57 g/mol
• Exact Mass: 950.25
• IUPAC Name: [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)(C)[P+](C(/C=C(\O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(=O)c1ccccc1)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C46H39BF15O2P/c1-44(2,3)65(45(4,5)6,46(7,8)9)24(43(63)22-18-14-11-15-19-22)20-23(21-16-12-10-13-17-21)64-47(25-28(48)34(54)40(60)35(55)29(25)49,26-30(50)36(56)41(61)37(57)31(26)51)27-32(52)38(58)42(62)39(59)33(27)53/h10-20,24H,1-9H3/b23-20-
• InChIKey: UVIBKEMNPFKBRT-ATJXCDBQSA-N
• XLogP: 12.46
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.57
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 102289183) is [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)[P+](C(/C=C(\O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(=O)c1ccccc1)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is UVIBKEMNPFKBRT-ATJXCDBQSA-N. The full InChI is InChI=1S/C46H39BF15O2P/c1-44(2,3)65(45(4,5)6,46(7,8)9)24(43(63)22-18-14-11-15-19-22)20-23(21-16-12-10-13-17-21)64-47(25-28(48)34(54)40(60)35(55)29(25)49,26-30(50)36(56)41(61)37(57)31(26)51)27-32(52)38(58)42(62)39(59)33(27)53/h10-20,24H,1-9H3/b23-20-.

What are the key properties of [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 950.57 g/mol, XLogP of 12.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 102289183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).