tris[2-(2,3,4-triphenylphenyl)ethyl] borate

C78H63BO3 — CID 87803179

IUPACtris[2-(2,3,4-triphenylphenyl)ethyl] borate
SMILESc1ccc(-c2ccc(CCOB(OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C78H63BO3/c1-10-28-58(29-11-1)70-49-46-67(73(61-34-16-4-17-35-61)76(70)64-40-22-7-23-41-64)52-55-80-79(81-56-53-68-47-50-71(59-30-12-2-13-31-59)77(65-42-24-8-25-43-65)74(68)62-36-18-5-19-37-62)82-57-54-69-48-51-72(60-32-14-3-15-33-60)78(66-44-26-9-27-45-66)75(69)63-38-20-6-21-39-63/h1-51H,52-57H2
InChIKeyCADSCUMDKABCCX-UHFFFAOYSA-N
MW1059.17 g/mol
LogP19.75
Rot. Bonds21

About tris[2-(2,3,4-triphenylphenyl)ethyl] borate

tris[2-(2,3,4-triphenylphenyl)ethyl] borate (PubChem CID 87803179) has the molecular formula C78H63BO3 and a molecular weight of 1059.17 g/mol. Its IUPAC name is tris[2-(2,3,4-triphenylphenyl)ethyl] borate.

Molecular Properties

Compound Nametris[2-(2,3,4-triphenylphenyl)ethyl] borate
PubChem CID87803179
Molecular FormulaC78H63BO3
Molecular Weight1059.17 g/mol
Exact Mass1058.49
IUPAC Nametris[2-(2,3,4-triphenylphenyl)ethyl] borate
SMILESc1ccc(-c2ccc(CCOB(OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C78H63BO3/c1-10-28-58(29-11-1)70-49-46-67(73(61-34-16-4-17-35-61)76(70)64-40-22-7-23-41-64)52-55-80-79(81-56-53-68-47-50-71(59-30-12-2-13-31-59)77(65-42-24-8-25-43-65)74(68)62-36-18-5-19-37-62)82-57-54-69-48-51-72(60-32-14-3-15-33-60)78(66-44-26-9-27-45-66)75(69)63-38-20-6-21-39-63/h1-51H,52-57H2
InChIKeyCADSCUMDKABCCX-UHFFFAOYSA-N
XLogP19.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.17
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-(2,3,4-triphenylphenyl)ethyl] borate?
The IUPAC name of tris[2-(2,3,4-triphenylphenyl)ethyl] borate (CID 87803179) is tris[2-(2,3,4-triphenylphenyl)ethyl] borate.
What is the SMILES notation for tris[2-(2,3,4-triphenylphenyl)ethyl] borate?
The canonical SMILES for tris[2-(2,3,4-triphenylphenyl)ethyl] borate is c1ccc(-c2ccc(CCOB(OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)OCCc3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of tris[2-(2,3,4-triphenylphenyl)ethyl] borate?
The InChIKey is CADSCUMDKABCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H63BO3/c1-10-28-58(29-11-1)70-49-46-67(73(61-34-16-4-17-35-61)76(70)64-40-22-7-23-41-64)52-55-80-79(81-56-53-68-47-50-71(59-30-12-2-13-31-59)77(65-42-24-8-25-43-65)74(68)62-36-18-5-19-37-62)82-57-54-69-48-51-72(60-32-14-3-15-33-60)78(66-44-26-9-27-45-66)75(69)63-38-20-6-21-39-63/h1-51H,52-57H2.
What are the key properties of tris[2-(2,3,4-triphenylphenyl)ethyl] borate?
tris[2-(2,3,4-triphenylphenyl)ethyl] borate has a molecular weight of 1059.17 g/mol, XLogP of 19.75, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2,3,4-triphenylphenyl)ethyl] borate is sourced from PubChem (CID 87803179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).