[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

C39H27F9NO3PS — CID 162404983

IUPAC[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C39H27F9NO3PS/c40-37(41,42)29-14-10-12-27(24-29)36(28-13-11-15-30(25-28)38(43,44)45)35-26-34(22-23-49-35)53(31-16-4-1-5-17-31,32-18-6-2-7-19-32,33-20-8-3-9-21-33)52-54(50,51)39(46,47)48/h1-26,36H
InChIKeyRBJDVCNQAAKJFD-UHFFFAOYSA-N
MW791.67 g/mol
LogP9.24
Rot. Bonds9

About [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 162404983) has the molecular formula C39H27F9NO3PS and a molecular weight of 791.67 g/mol. Its IUPAC name is [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID162404983
Molecular FormulaC39H27F9NO3PS
Molecular Weight791.67 g/mol
Exact Mass791.13
IUPAC Name[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C39H27F9NO3PS/c40-37(41,42)29-14-10-12-27(24-29)36(28-13-11-15-30(25-28)38(43,44)45)35-26-34(22-23-49-35)53(31-16-4-1-5-17-31,32-18-6-2-7-19-32,33-20-8-3-9-21-33)52-54(50,51)39(46,47)48/h1-26,36H
InChIKeyRBJDVCNQAAKJFD-UHFFFAOYSA-N
XLogP9.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.67
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181648
Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991
Chloro(p-cymene)[2-[(di-tert-butylphosphino)methyl]pyridine]ruthenium(II) Triflate
CID 162420743
1-But-3-enyl-2-(1-phenylethenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131264
Decafluorotriphenylpyridine
CID 129786249
1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
CID 134846634
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
CID 134955581
copper(1+);bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);trifluoromethanesulfonate
CID 139052507
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
2-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine
CID 139149957
2-[2,6-Bis[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 139203461

Frequently Asked Questions

What is the IUPAC name of [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (CID 162404983) is [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is O=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is RBJDVCNQAAKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F9NO3PS/c40-37(41,42)29-14-10-12-27(24-29)36(28-13-11-15-30(25-28)38(43,44)45)35-26-34(22-23-49-35)53(31-16-4-1-5-17-31,32-18-6-2-7-19-32,33-20-8-3-9-21-33)52-54(50,51)39(46,47)48/h1-26,36H.
What are the key properties of [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
[[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 791.67 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[bis[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162404983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).