propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate

C68H59BF6O9P2 — CID 139734248

IUPACpropan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(C(=O)OC(C)C)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H59BF6O9P2/c1-48(2)80-65(78)52-39-35-50(36-40-52)63(76)46-85(57-23-11-5-12-24-57,58-25-13-6-14-26-58,59-27-15-7-16-28-59)83-69(82-56-44-54(67(70,71)72)43-55(45-56)68(73,74)75)84-86(60-29-17-8-18-30-60,61-31-19-9-20-32-61,62-33-21-10-22-34-62)47-64(77)51-37-41-53(42-38-51)66(79)81-49(3)4/h5-45,48-49H,46-47H2,1-4H3
InChIKeyCKKDKBNOXIOBFG-UHFFFAOYSA-N
MW1206.96 g/mol
LogP13.91
Rot. Bonds22

About propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate

propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate (PubChem CID 139734248) has the molecular formula C68H59BF6O9P2 and a molecular weight of 1206.96 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate
PubChem CID139734248
Molecular FormulaC68H59BF6O9P2
Molecular Weight1206.96 g/mol
Exact Mass1206.36
IUPAC Namepropan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(C(=O)OC(C)C)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H59BF6O9P2/c1-48(2)80-65(78)52-39-35-50(36-40-52)63(76)46-85(57-23-11-5-12-24-57,58-25-13-6-14-26-58,59-27-15-7-16-28-59)83-69(82-56-44-54(67(70,71)72)43-55(45-56)68(73,74)75)84-86(60-29-17-8-18-30-60,61-31-19-9-20-32-61,62-33-21-10-22-34-62)47-64(77)51-37-41-53(42-38-51)66(79)81-49(3)4/h5-45,48-49H,46-47H2,1-4H3
InChIKeyCKKDKBNOXIOBFG-UHFFFAOYSA-N
XLogP13.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.96
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate (CID 139734248) is propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate is CC(C)OC(=O)c1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(C(=O)OC(C)C)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate?
The InChIKey is CKKDKBNOXIOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59BF6O9P2/c1-48(2)80-65(78)52-39-35-50(36-40-52)63(76)46-85(57-23-11-5-12-24-57,58-25-13-6-14-26-58,59-27-15-7-16-28-59)83-69(82-56-44-54(67(70,71)72)43-55(45-56)68(73,74)75)84-86(60-29-17-8-18-30-60,61-31-19-9-20-32-61,62-33-21-10-22-34-62)47-64(77)51-37-41-53(42-38-51)66(79)81-49(3)4/h5-45,48-49H,46-47H2,1-4H3.
What are the key properties of propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate?
propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate has a molecular weight of 1206.96 g/mol, XLogP of 13.91, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]acetyl]benzoate is sourced from PubChem (CID 139734248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).