tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate

C78H51BF12O3 — CID 56984611

IUPACtris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate
SMILESFc1ccc(C(OB(OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C78H51BF12O3/c80-61-25-1-49(2-26-61)73(76(52-7-31-64(83)32-8-52,53-9-33-65(84)34-10-53)54-11-35-66(85)36-12-54)92-79(93-74(50-3-27-62(81)28-4-50)77(55-13-37-67(86)38-14-55,56-15-39-68(87)40-16-56)57-17-41-69(88)42-18-57)94-75(51-5-29-63(82)30-6-51)78(58-19-43-70(89)44-20-58,59-21-45-71(90)46-22-59)60-23-47-72(91)48-24-60/h1-48,73-75H
InChIKeyUQWPJXDZGSUYKQ-UHFFFAOYSA-N
MW1275.05 g/mol
LogP20.02
Rot. Bonds21

About tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate

tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate (PubChem CID 56984611) has the molecular formula C78H51BF12O3 and a molecular weight of 1275.05 g/mol. Its IUPAC name is tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate.

Molecular Properties

Compound Nametris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate
PubChem CID56984611
Molecular FormulaC78H51BF12O3
Molecular Weight1275.05 g/mol
Exact Mass1274.37
IUPAC Nametris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate
SMILESFc1ccc(C(OB(OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C78H51BF12O3/c80-61-25-1-49(2-26-61)73(76(52-7-31-64(83)32-8-52,53-9-33-65(84)34-10-53)54-11-35-66(85)36-12-54)92-79(93-74(50-3-27-62(81)28-4-50)77(55-13-37-67(86)38-14-55,56-15-39-68(87)40-16-56)57-17-41-69(88)42-18-57)94-75(51-5-29-63(82)30-6-51)78(58-19-43-70(89)44-20-58,59-21-45-71(90)46-22-59)60-23-47-72(91)48-24-60/h1-48,73-75H
InChIKeyUQWPJXDZGSUYKQ-UHFFFAOYSA-N
XLogP20.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.05
LogP ≤ 520.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Boric acid, tris(2-phenylcyclohexyl) ester
CID 21573
Boric acid, tris(phenylcyclohexyl) ester
CID 3047563
Flunarizine impurity 53
CID 53473155
[(1S,2S)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanyloxy-1,2-diphenylethoxy]-bis(2,3,4,5,6-pentafluorophenyl)phosphane
CID 16687484
2-[2-(4-Fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
CID 24854462
[(3S,4R)-1-phenyl-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hex-5-en-3-yl]oxy-tri(propan-2-yl)silane
CID 49793712
1,2-Bis[bis(pentafluorophenyl)phosphanyloxy]-1,2-diphenylethane
CID 73308404
tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane
CID 135078735
tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane
CID 135079992
[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
CID 135079993
Tetrakis(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate);titanium(4+)
CID 139152759
3,5-Bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine
CID 139187740

Frequently Asked Questions

What is the IUPAC name of tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate?
The IUPAC name of tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate (CID 56984611) is tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate.
What is the SMILES notation for tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate?
The canonical SMILES for tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate is Fc1ccc(C(OB(OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)OC(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate?
The InChIKey is UQWPJXDZGSUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51BF12O3/c80-61-25-1-49(2-26-61)73(76(52-7-31-64(83)32-8-52,53-9-33-65(84)34-10-53)54-11-35-66(85)36-12-54)92-79(93-74(50-3-27-62(81)28-4-50)77(55-13-37-67(86)38-14-55,56-15-39-68(87)40-16-56)57-17-41-69(88)42-18-57)94-75(51-5-29-63(82)30-6-51)78(58-19-43-70(89)44-20-58,59-21-45-71(90)46-22-59)60-23-47-72(91)48-24-60/h1-48,73-75H.
What are the key properties of tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate?
tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate has a molecular weight of 1275.05 g/mol, XLogP of 20.02, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate is sourced from PubChem (CID 56984611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).