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

C64H47BF6O5P2 — CID 139734612

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
SMILESFC(F)(F)c1cc(OB(OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C64H47BF6O5P2/c66-63(67,68)50-45-51(64(69,70)71)47-52(46-50)72-65(75-77(53-29-7-1-8-30-53,54-31-9-2-10-32-54,55-33-11-3-12-34-55)73-61-43-23-27-48-25-19-21-41-59(48)61)76-78(56-35-13-4-14-36-56,57-37-15-5-16-38-57,58-39-17-6-18-40-58)74-62-44-24-28-49-26-20-22-42-60(49)62/h1-47H
InChIKeyRXKSBNDXCUBEMT-UHFFFAOYSA-N
MW1082.82 g/mol
LogP15.31
Rot. Bonds16

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

[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate (PubChem CID 139734612) has the molecular formula C64H47BF6O5P2 and a molecular weight of 1082.82 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
PubChem CID139734612
Molecular FormulaC64H47BF6O5P2
Molecular Weight1082.82 g/mol
Exact Mass1082.29
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
SMILESFC(F)(F)c1cc(OB(OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C64H47BF6O5P2/c66-63(67,68)50-45-51(64(69,70)71)47-52(46-50)72-65(75-77(53-29-7-1-8-30-53,54-31-9-2-10-32-54,55-33-11-3-12-34-55)73-61-43-23-27-48-25-19-21-41-59(48)61)76-78(56-35-13-4-14-36-56,57-37-15-5-16-38-57,58-39-17-6-18-40-58)74-62-44-24-28-49-26-20-22-42-60(49)62/h1-47H
InChIKeyRXKSBNDXCUBEMT-UHFFFAOYSA-N
XLogP15.31
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.82
LogP ≤ 515.31
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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Related Compounds

[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
CID 139734280
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
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
bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734350
[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate (CID 139734612) is [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate is FC(F)(F)c1cc(OB(OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The InChIKey is RXKSBNDXCUBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47BF6O5P2/c66-63(67,68)50-45-51(64(69,70)71)47-52(46-50)72-65(75-77(53-29-7-1-8-30-53,54-31-9-2-10-32-54,55-33-11-3-12-34-55)73-61-43-23-27-48-25-19-21-41-59(48)61)76-78(56-35-13-4-14-36-56,57-37-15-5-16-38-57,58-39-17-6-18-40-58)74-62-44-24-28-49-26-20-22-42-60(49)62/h1-47H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate has a molecular weight of 1082.82 g/mol, XLogP of 15.31, 16 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[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate is sourced from PubChem (CID 139734612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).