dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate

C60H55BF6O11P2 — CID 139734812

About dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate

dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate (PubChem CID 139734812) has the molecular formula C60H55BF6O11P2 and a molecular weight of 1138.84 g/mol. Its IUPAC name is dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate
• PubChem CID: 139734812
• Molecular Formula: C60H55BF6O11P2
• Molecular Weight: 1138.84 g/mol
• Exact Mass: 1138.32
• IUPAC Name: dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate
• SMILES: COC(=O)C(C(=O)OC)=C(C)CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(C)=C(C(=O)OC)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H55BF6O11P2/c1-42(53(55(68)72-3)56(69)73-4)40-79(47-25-13-7-14-26-47,48-27-15-8-16-28-48,49-29-17-9-18-30-49)77-61(76-46-38-44(59(62,63)64)37-45(39-46)60(65,66)67)78-80(50-31-19-10-20-32-50,51-33-21-11-22-34-51,52-35-23-12-24-36-52)41-43(2)54(57(70)74-5)58(71)75-6/h7-39H,40-41H2,1-6H3
• InChIKey: GDFLOZNKCLFWKZ-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.84
LogP ≤ 5	10.34
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate?

The IUPAC name of dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate (CID 139734812) is dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate.

What is the SMILES notation for dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate?

The canonical SMILES for dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate is COC(=O)C(C(=O)OC)=C(C)CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(C)=C(C(=O)OC)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate?

The InChIKey is GDFLOZNKCLFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BF6O11P2/c1-42(53(55(68)72-3)56(69)73-4)40-79(47-25-13-7-14-26-47,48-27-15-8-16-28-48,49-29-17-9-18-30-49)77-61(76-46-38-44(59(62,63)64)37-45(39-46)60(65,66)67)78-80(50-31-19-10-20-32-50,51-33-21-11-22-34-51,52-35-23-12-24-36-52)41-43(2)54(57(70)74-5)58(71)75-6/h7-39H,40-41H2,1-6H3.

What are the key properties of dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate?

dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate has a molecular weight of 1138.84 g/mol, XLogP of 10.34, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate is sourced from PubChem (CID 139734812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).