[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate

C68H51BF6O5P2 — CID 139734278

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1cccc2ccccc12)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C68H51BF6O5P2/c70-67(71,72)52-45-53(68(73,74)75)47-54(46-52)78-69(79-81(55-29-7-1-8-30-55,56-31-9-2-10-32-56,57-33-11-3-12-34-57)48-65(76)63-43-23-27-50-25-19-21-41-61(50)63)80-82(58-35-13-4-14-36-58,59-37-15-5-16-38-59,60-39-17-6-18-40-60)49-66(77)64-44-24-28-51-26-20-22-42-62(51)64/h1-47H,48-49H2
InChIKeyHCEZSLWFTFREPM-UHFFFAOYSA-N
MW1134.90 g/mol
LogP15.08
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734278) has the molecular formula C68H51BF6O5P2 and a molecular weight of 1134.90 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate
PubChem CID139734278
Molecular FormulaC68H51BF6O5P2
Molecular Weight1134.90 g/mol
Exact Mass1134.32
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1cccc2ccccc12)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C68H51BF6O5P2/c70-67(71,72)52-45-53(68(73,74)75)47-54(46-52)78-69(79-81(55-29-7-1-8-30-55,56-31-9-2-10-32-56,57-33-11-3-12-34-57)48-65(76)63-43-23-27-50-25-19-21-41-61(50)63)80-82(58-35-13-4-14-36-58,59-37-15-5-16-38-59,60-39-17-6-18-40-60)49-66(77)64-44-24-28-51-26-20-22-42-62(51)64/h1-47H,48-49H2
InChIKeyHCEZSLWFTFREPM-UHFFFAOYSA-N
XLogP15.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.90
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate (CID 139734278) is [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1cccc2ccccc12)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate?
The InChIKey is HCEZSLWFTFREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H51BF6O5P2/c70-67(71,72)52-45-53(68(73,74)75)47-54(46-52)78-69(79-81(55-29-7-1-8-30-55,56-31-9-2-10-32-56,57-33-11-3-12-34-57)48-65(76)63-43-23-27-50-25-19-21-41-61(50)63)80-82(58-35-13-4-14-36-58,59-37-15-5-16-38-59,60-39-17-6-18-40-60)49-66(77)64-44-24-28-51-26-20-22-42-62(51)64/h1-47H,48-49H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1134.90 g/mol, XLogP of 15.08, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).