bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate

C74H55BF6O7P2 — CID 139734270

IUPACbis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(C(=O)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C74H55BF6O7P2/c76-73(77,78)60-49-61(74(79,80)81)51-62(50-60)86-75(87-89(63-29-13-3-14-30-63,64-31-15-4-16-32-64,65-33-17-5-18-34-65)52-69(82)54-41-45-58(46-42-54)71(84)56-25-9-1-10-26-56)88-90(66-35-19-6-20-36-66,67-37-21-7-22-38-67,68-39-23-8-24-40-68)53-70(83)55-43-47-59(48-44-55)72(85)57-27-11-2-12-28-57/h1-51H,52-53H2
InChIKeyQBKZFKVRVDUGGQ-UHFFFAOYSA-N
MW1243.00 g/mol
LogP15.24
Rot. Bonds22

About bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate

bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (PubChem CID 139734270) has the molecular formula C74H55BF6O7P2 and a molecular weight of 1243.00 g/mol. Its IUPAC name is bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.

Molecular Properties

Compound Namebis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
PubChem CID139734270
Molecular FormulaC74H55BF6O7P2
Molecular Weight1243.00 g/mol
Exact Mass1242.34
IUPAC Namebis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(C(=O)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C74H55BF6O7P2/c76-73(77,78)60-49-61(74(79,80)81)51-62(50-60)86-75(87-89(63-29-13-3-14-30-63,64-31-15-4-16-32-64,65-33-17-5-18-34-65)52-69(82)54-41-45-58(46-42-54)71(84)56-25-9-1-10-26-56)88-90(66-35-19-6-20-36-66,67-37-21-7-22-38-67,68-39-23-8-24-40-68)53-70(83)55-43-47-59(48-44-55)72(85)57-27-11-2-12-28-57/h1-51H,52-53H2
InChIKeyQBKZFKVRVDUGGQ-UHFFFAOYSA-N
XLogP15.24
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.00
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The IUPAC name of bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (CID 139734270) is bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.
What is the SMILES notation for bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The canonical SMILES for bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(C(=O)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The InChIKey is QBKZFKVRVDUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H55BF6O7P2/c76-73(77,78)60-49-61(74(79,80)81)51-62(50-60)86-75(87-89(63-29-13-3-14-30-63,64-31-15-4-16-32-64,65-33-17-5-18-34-65)52-69(82)54-41-45-58(46-42-54)71(84)56-25-9-1-10-26-56)88-90(66-35-19-6-20-36-66,67-37-21-7-22-38-67,68-39-23-8-24-40-68)53-70(83)55-43-47-59(48-44-55)72(85)57-27-11-2-12-28-57/h1-51H,52-53H2.
What are the key properties of bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate has a molecular weight of 1243.00 g/mol, XLogP of 15.24, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is sourced from PubChem (CID 139734270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).