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

C78H51BF12O3 — CID 57323692

IUPACtris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate
SMILESFc1ccccc1C(OB(OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F
InChIInChI=1S/C78H51BF12O3/c80-61-37-13-1-25-49(61)73(76(52-28-4-16-40-64(52)83,53-29-5-17-41-65(53)84)54-30-6-18-42-66(54)85)92-79(93-74(50-26-2-14-38-62(50)81)77(55-31-7-19-43-67(55)86,56-32-8-20-44-68(56)87)57-33-9-21-45-69(57)88)94-75(51-27-3-15-39-63(51)82)78(58-34-10-22-46-70(58)89,59-35-11-23-47-71(59)90)60-36-12-24-48-72(60)91/h1-48,73-75H
InChIKeyZCMWLTJTKBJYAZ-UHFFFAOYSA-N
MW1275.05 g/mol
LogP20.02
Rot. Bonds21

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

tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate (PubChem CID 57323692) has the molecular formula C78H51BF12O3 and a molecular weight of 1275.05 g/mol. Its IUPAC name is tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate.

Molecular Properties

Compound Nametris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate
PubChem CID57323692
Molecular FormulaC78H51BF12O3
Molecular Weight1275.05 g/mol
Exact Mass1274.37
IUPAC Nametris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate
SMILESFc1ccccc1C(OB(OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F
InChIInChI=1S/C78H51BF12O3/c80-61-37-13-1-25-49(61)73(76(52-28-4-16-40-64(52)83,53-29-5-17-41-65(53)84)54-30-6-18-42-66(54)85)92-79(93-74(50-26-2-14-38-62(50)81)77(55-31-7-19-43-67(55)86,56-32-8-20-44-68(56)87)57-33-9-21-45-69(57)88)94-75(51-27-3-15-39-63(51)82)78(58-34-10-22-46-70(58)89,59-35-11-23-47-71(59)90)60-36-12-24-48-72(60)91/h1-48,73-75H
InChIKeyZCMWLTJTKBJYAZ-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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Frequently Asked Questions

What is the IUPAC name of tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate?
The IUPAC name of tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate (CID 57323692) is tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate.
What is the SMILES notation for tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate?
The canonical SMILES for tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate is Fc1ccccc1C(OB(OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)OC(c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F)C(c1ccccc1F)(c1ccccc1F)c1ccccc1F.
What is the InChIKey of tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate?
The InChIKey is ZCMWLTJTKBJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51BF12O3/c80-61-37-13-1-25-49(61)73(76(52-28-4-16-40-64(52)83,53-29-5-17-41-65(53)84)54-30-6-18-42-66(54)85)92-79(93-74(50-26-2-14-38-62(50)81)77(55-31-7-19-43-67(55)86,56-32-8-20-44-68(56)87)57-33-9-21-45-69(57)88)94-75(51-27-3-15-39-63(51)82)78(58-34-10-22-46-70(58)89,59-35-11-23-47-71(59)90)60-36-12-24-48-72(60)91/h1-48,73-75H.
What are the key properties of tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate?
tris[1,2,2,2-tetrakis(2-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(2-fluorophenyl)ethyl] borate is sourced from PubChem (CID 57323692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).