tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate

C78H51BF12O3 — CID 56999884

IUPACtris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate
SMILESFc1cccc(C(OB(OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C78H51BF12O3/c80-61-25-1-13-49(37-61)73(76(52-16-4-28-64(83)40-52,53-17-5-29-65(84)41-53)54-18-6-30-66(85)42-54)92-79(93-74(50-14-2-26-62(81)38-50)77(55-19-7-31-67(86)43-55,56-20-8-32-68(87)44-56)57-21-9-33-69(88)45-57)94-75(51-15-3-27-63(82)39-51)78(58-22-10-34-70(89)46-58,59-23-11-35-71(90)47-59)60-24-12-36-72(91)48-60/h1-48,73-75H
InChIKeyMRCLLYBHNMLDBV-UHFFFAOYSA-N
MW1275.05 g/mol
LogP20.02
Rot. Bonds21

About tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate

tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate (PubChem CID 56999884) has the molecular formula C78H51BF12O3 and a molecular weight of 1275.05 g/mol. Its IUPAC name is tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate.

Molecular Properties

Compound Nametris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate
PubChem CID56999884
Molecular FormulaC78H51BF12O3
Molecular Weight1275.05 g/mol
Exact Mass1274.37
IUPAC Nametris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate
SMILESFc1cccc(C(OB(OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C78H51BF12O3/c80-61-25-1-13-49(37-61)73(76(52-16-4-28-64(83)40-52,53-17-5-29-65(84)41-53)54-18-6-30-66(85)42-54)92-79(93-74(50-14-2-26-62(81)38-50)77(55-19-7-31-67(86)43-55,56-20-8-32-68(87)44-56)57-21-9-33-69(88)45-57)94-75(51-15-3-27-63(82)39-51)78(58-22-10-34-70(89)46-58,59-23-11-35-71(90)47-59)60-24-12-36-72(91)48-60/h1-48,73-75H
InChIKeyMRCLLYBHNMLDBV-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

1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
1-[[(3,5-difluorophenyl)-(3-fluorophenyl)methoxy]-(3-fluorophenyl)methyl]-3,5-difluorobenzene
CID 142787014
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
CID 121016179
fluoro 2-fluoro-2-(3-fluorophenyl)acetate
CID 174649887
(3-fluorophenyl)-methoxymethanamine
CID 116947347
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 97179832
2-[[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 102548145
[2-chloro-2,2-difluoro-1-(3-fluorophenyl)ethyl]hydrazine
CID 105265494
2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile
CID 24799493
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885

Frequently Asked Questions

What is the IUPAC name of tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate?
The IUPAC name of tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate (CID 56999884) is tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate.
What is the SMILES notation for tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate?
The canonical SMILES for tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate is Fc1cccc(C(OB(OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)OC(c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate?
The InChIKey is MRCLLYBHNMLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51BF12O3/c80-61-25-1-13-49(37-61)73(76(52-16-4-28-64(83)40-52,53-17-5-29-65(84)41-53)54-18-6-30-66(85)42-54)92-79(93-74(50-14-2-26-62(81)38-50)77(55-19-7-31-67(86)43-55,56-20-8-32-68(87)44-56)57-21-9-33-69(88)45-57)94-75(51-15-3-27-63(82)39-51)78(58-22-10-34-70(89)46-58,59-23-11-35-71(90)47-59)60-24-12-36-72(91)48-60/h1-48,73-75H.
What are the key properties of tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate?
tris[1,2,2,2-tetrakis(3-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(3-fluorophenyl)ethyl] borate is sourced from PubChem (CID 56999884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).