trityl(ditrityloxy)borane

C57H45BO2 — CID 141397668

IUPACtrityl(ditrityloxy)borane
SMILESc1ccc(C(OB(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H45BO2/c1-10-28-46(29-11-1)55(47-30-12-2-13-31-47,48-32-14-3-15-33-48)58(59-56(49-34-16-4-17-35-49,50-36-18-5-19-37-50)51-38-20-6-21-39-51)60-57(52-40-22-7-23-41-52,53-42-24-8-25-43-53)54-44-26-9-27-45-54/h1-45H
InChIKeyNVFBLWDWAHHKSD-UHFFFAOYSA-N
MW772.80 g/mol
LogP13.07
Rot. Bonds14

About trityl(ditrityloxy)borane

trityl(ditrityloxy)borane (PubChem CID 141397668) has the molecular formula C57H45BO2 and a molecular weight of 772.80 g/mol. Its IUPAC name is trityl(ditrityloxy)borane.

Molecular Properties

Compound Nametrityl(ditrityloxy)borane
PubChem CID141397668
Molecular FormulaC57H45BO2
Molecular Weight772.80 g/mol
Exact Mass772.35
IUPAC Nametrityl(ditrityloxy)borane
SMILESc1ccc(C(OB(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H45BO2/c1-10-28-46(29-11-1)55(47-30-12-2-13-31-47,48-32-14-3-15-33-48)58(59-56(49-34-16-4-17-35-49,50-36-18-5-19-37-50)51-38-20-6-21-39-51)60-57(52-40-22-7-23-41-52,53-42-24-8-25-43-53)54-44-26-9-27-45-54/h1-45H
InChIKeyNVFBLWDWAHHKSD-UHFFFAOYSA-N
XLogP13.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.80
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

fluoro(trityloxy)borinic acid
CID 53443390
azane;phenoxy(trityloxy)borinic acid
CID 173204467
trityl hypobromite
CID 21394946
trityloxysilane
CID 123809456
CID 67364349
CID 67364349
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
ditrityloxytin
CID 177426168
[diphenyl(2-phenylethenoxy)methyl]benzene
CID 54172131
trityloxymethanamine
CID 59526425
trimethyl(trityloxy)silane
CID 11067560
CID 67417539
CID 67417539
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of trityl(ditrityloxy)borane?
The IUPAC name of trityl(ditrityloxy)borane (CID 141397668) is trityl(ditrityloxy)borane.
What is the SMILES notation for trityl(ditrityloxy)borane?
The canonical SMILES for trityl(ditrityloxy)borane is c1ccc(C(OB(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of trityl(ditrityloxy)borane?
The InChIKey is NVFBLWDWAHHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45BO2/c1-10-28-46(29-11-1)55(47-30-12-2-13-31-47,48-32-14-3-15-33-48)58(59-56(49-34-16-4-17-35-49,50-36-18-5-19-37-50)51-38-20-6-21-39-51)60-57(52-40-22-7-23-41-52,53-42-24-8-25-43-53)54-44-26-9-27-45-54/h1-45H.
What are the key properties of trityl(ditrityloxy)borane?
trityl(ditrityloxy)borane has a molecular weight of 772.80 g/mol, XLogP of 13.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trityl(ditrityloxy)borane is sourced from PubChem (CID 141397668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).