[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate

C36H34BF3NO5PS — CID 162405817

IUPAC[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCC1(C)OB(c2ccc(-c3cc(P(OS(=O)(=O)C(F)(F)F)(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)cc2)OC1(C)C
InChIInChI=1S/C36H34BF3NO5PS/c1-34(2)35(3,4)45-37(44-34)28-22-20-27(21-23-28)33-26-32(24-25-41-33)47(29-14-8-5-9-15-29,30-16-10-6-11-17-30,31-18-12-7-13-19-31)46-48(42,43)36(38,39)40/h5-26H,1-4H3
InChIKeyPISLWDOCXCFFPQ-UHFFFAOYSA-N
MW691.52 g/mol
LogP5.98
Rot. Bonds8

About [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate

[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 162405817) has the molecular formula C36H34BF3NO5PS and a molecular weight of 691.52 g/mol. Its IUPAC name is [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID162405817
Molecular FormulaC36H34BF3NO5PS
Molecular Weight691.52 g/mol
Exact Mass691.19
IUPAC Name[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCC1(C)OB(c2ccc(-c3cc(P(OS(=O)(=O)C(F)(F)F)(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)cc2)OC1(C)C
InChIInChI=1S/C36H34BF3NO5PS/c1-34(2)35(3,4)45-37(44-34)28-22-20-27(21-23-28)33-26-32(24-25-41-33)47(29-14-8-5-9-15-29,30-16-10-6-11-17-30,31-18-12-7-13-19-31)46-48(42,43)36(38,39)40/h5-26H,1-4H3
InChIKeyPISLWDOCXCFFPQ-UHFFFAOYSA-N
XLogP5.98
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991
(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
CID 139051573
(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
CID 139051582
6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
[[2-(4-Iodophenyl)-4-pyridinyl]-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
CID 162404872
[Triphenyl-(2-phenyl-4-pyridinyl)-lambda5-phosphanyl] trifluoromethanesulfonate
CID 162404875
[[2-[Bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
CID 162404983
2-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine
CID 164681256
2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
CID 166448789
Bis(diphenylphosphaniumylmethyl)-diphenylboranuide;bis(dichloromethane);palladium(2+);2-phenylpyridine;trifluoromethanesulfonate
CID 168333113
Trifluoromethanesulfonate;triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]phosphanium
CID 176431559
[2-(4-Iodophenyl)-4-pyridinyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 176431563

Frequently Asked Questions

What is the IUPAC name of [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate (CID 162405817) is [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate is CC1(C)OB(c2ccc(-c3cc(P(OS(=O)(=O)C(F)(F)F)(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)cc2)OC1(C)C.
What is the InChIKey of [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is PISLWDOCXCFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BF3NO5PS/c1-34(2)35(3,4)45-37(44-34)28-22-20-27(21-23-28)33-26-32(24-25-41-33)47(29-14-8-5-9-15-29,30-16-10-6-11-17-30,31-18-12-7-13-19-31)46-48(42,43)36(38,39)40/h5-26H,1-4H3.
What are the key properties of [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate?
[triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 691.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162405817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).