[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate

C28H21F3NO3PS2 — CID 162404874

IUPAC[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccsc2)c1)C(F)(F)F
InChIInChI=1S/C28H21F3NO3PS2/c29-28(30,31)38(33,34)35-36(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-16-18-32-27(20-26)22-17-19-37-21-22/h1-21H
InChIKeyNWKXGJMAEPDKLN-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.75
Rot. Bonds7

About [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate

[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 162404874) has the molecular formula C28H21F3NO3PS2 and a molecular weight of 571.58 g/mol. Its IUPAC name is [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID162404874
Molecular FormulaC28H21F3NO3PS2
Molecular Weight571.58 g/mol
Exact Mass571.07
IUPAC Name[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccsc2)c1)C(F)(F)F
InChIInChI=1S/C28H21F3NO3PS2/c29-28(30,31)38(33,34)35-36(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-16-18-32-27(20-26)22-17-19-37-21-22/h1-21H
InChIKeyNWKXGJMAEPDKLN-UHFFFAOYSA-N
XLogP5.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-phenyl-4-[4-(3-phenylpropyl)-1-piperidyl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide
CID 489308
2-(4-Fluorophenethyl)-5-(4-fluorophenylsulfonyl)pyridine
CID 21099413
5-pyridin-2-yl-N-[2-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 2815476
4-[4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazol-2-yl]-pyridine
CID 22912123
(5S)-5-[3-fluoro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221646
Thiophene, 2-(4-trifluoromethyl-2-pyridyl)-5-(1-pyrrolidinylsulfonyl)-
CID 615168
5-Phenyl-2-thiophen-2-yl-pyridine
CID 10354153
N-(amino(((6-(4-methylphenyl)-5-(4-(trifluoromethyl)phenyl)pyridin-3-yl)methyl)amino)methylene)thiophene-2-sulfonamide Hydrochloride
CID 134227722
N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 90656085
2-(4-Fluorophenyl)-4-thiophen-2-ylpyridine
CID 176434325
4-(5-(4-(Dihexylamino)phenyl)thiophen-2-yl)-1-methylpyridinium trifluoromethanesulfonate
CID 87095465
Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991

Frequently Asked Questions

What is the IUPAC name of [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate (CID 162404874) is [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate is O=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccsc2)c1)C(F)(F)F.
What is the InChIKey of [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is NWKXGJMAEPDKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3NO3PS2/c29-28(30,31)38(33,34)35-36(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-16-18-32-27(20-26)22-17-19-37-21-22/h1-21H.
What are the key properties of [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate?
[triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 571.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [triphenyl-(2-thiophen-3-yl-4-pyridinyl)-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162404874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).