dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate

C90H99BF6O11P2 — CID 139734911

About dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate

dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate (PubChem CID 139734911) has the molecular formula C90H99BF6O11P2 and a molecular weight of 1543.52 g/mol. Its IUPAC name is dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate.

Molecular Properties

• Compound Name: dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate
• PubChem CID: 139734911
• Molecular Formula: C90H99BF6O11P2
• Molecular Weight: 1543.52 g/mol
• Exact Mass: 1542.67
• IUPAC Name: dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate
• SMILES: CCCCCCOC(=O)C(C(=O)OCCCCCC)=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=C(C(=O)OCCCCCC)C(=O)OCCCCCC)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C90H99BF6O11P2/c1-5-9-13-41-61-102-85(98)83(86(99)103-62-42-14-10-6-2)81(70-45-25-17-26-46-70)68-109(75-49-29-19-30-50-75,76-51-31-20-32-52-76,77-53-33-21-34-54-77)107-91(106-74-66-72(89(92,93)94)65-73(67-74)90(95,96)97)108-110(78-55-35-22-36-56-78,79-57-37-23-38-58-79,80-59-39-24-40-60-80)69-82(71-47-27-18-28-48-71)84(87(100)104-63-43-15-11-7-3)88(101)105-64-44-16-12-8-4/h17-40,45-60,65-67H,5-16,41-44,61-64,68-69H2,1-4H3
• InChIKey: BRYCIXPVZOCRNE-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.52
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate?

The IUPAC name of dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate (CID 139734911) is dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate.

What is the SMILES notation for dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate?

The canonical SMILES for dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate is CCCCCCOC(=O)C(C(=O)OCCCCCC)=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=C(C(=O)OCCCCCC)C(=O)OCCCCCC)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate?

The InChIKey is BRYCIXPVZOCRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H99BF6O11P2/c1-5-9-13-41-61-102-85(98)83(86(99)103-62-42-14-10-6-2)81(70-45-25-17-26-46-70)68-109(75-49-29-19-30-50-75,76-51-31-20-32-52-76,77-53-33-21-34-54-77)107-91(106-74-66-72(89(92,93)94)65-73(67-74)90(95,96)97)108-110(78-55-35-22-36-56-78,79-57-37-23-38-58-79,80-59-39-24-40-60-80)69-82(71-47-27-18-28-48-71)84(87(100)104-63-43-15-11-7-3)88(101)105-64-44-16-12-8-4/h17-40,45-60,65-67H,5-16,41-44,61-64,68-69H2,1-4H3.

What are the key properties of dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate?

dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate has a molecular weight of 1543.52 g/mol, XLogP of 20.41, 42 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate is sourced from PubChem (CID 139734911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).