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

C60H45BF6N2O9P2 — CID 139734424

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1[N+](=O)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C60H45BF6N2O9P2/c62-59(63,64)44-39-45(60(65,66)67)41-46(40-44)76-61(77-79(47-23-7-1-8-24-47,48-25-9-2-10-26-48,49-27-11-3-12-28-49)42-57(70)53-35-19-21-37-55(53)68(72)73)78-80(50-29-13-4-14-30-50,51-31-15-5-16-32-51,52-33-17-6-18-34-52)43-58(71)54-36-20-22-38-56(54)69(74)75/h1-41H,42-43H2
InChIKeyVSZLKQPKTQTVBY-UHFFFAOYSA-N
MW1124.77 g/mol
LogP12.59
Rot. Bonds20

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

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734424) has the molecular formula C60H45BF6N2O9P2 and a molecular weight of 1124.77 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
PubChem CID139734424
Molecular FormulaC60H45BF6N2O9P2
Molecular Weight1124.77 g/mol
Exact Mass1124.26
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1[N+](=O)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C60H45BF6N2O9P2/c62-59(63,64)44-39-45(60(65,66)67)41-46(40-44)76-61(77-79(47-23-7-1-8-24-47,48-25-9-2-10-26-48,49-27-11-3-12-28-49)42-57(70)53-35-19-21-37-55(53)68(72)73)78-80(50-29-13-4-14-30-50,51-31-15-5-16-32-51,52-33-17-6-18-34-52)43-58(71)54-36-20-22-38-56(54)69(74)75/h1-41H,42-43H2
InChIKeyVSZLKQPKTQTVBY-UHFFFAOYSA-N
XLogP12.59
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.77
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
[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
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
CID 159344094
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
CID 157251041
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 157387289
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734424) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-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)c1ccccc1[N+](=O)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The InChIKey is VSZLKQPKTQTVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BF6N2O9P2/c62-59(63,64)44-39-45(60(65,66)67)41-46(40-44)76-61(77-79(47-23-7-1-8-24-47,48-25-9-2-10-26-48,49-27-11-3-12-28-49)42-57(70)53-35-19-21-37-55(53)68(72)73)78-80(50-29-13-4-14-30-50,51-31-15-5-16-32-51,52-33-17-6-18-34-52)43-58(71)54-36-20-22-38-56(54)69(74)75/h1-41H,42-43H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1124.77 g/mol, XLogP of 12.59, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).