[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid

C37H32F3N4O3P+2 — CID 121289807

IUPAC[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CP(=O)(O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C37H30F3N4O3P/c1-2-43-19-15-29(16-20-43)27-7-11-31(12-8-27)34-23-35(42-36(41-34)33-5-3-26(4-6-33)24-48(45,46)47)32-13-9-28(10-14-32)30-17-21-44(22-18-30)25-37(38,39)40/h3-23H,2,24-25H2,1H3/p+2
InChIKeyLHJGPMQXGVDRCV-UHFFFAOYSA-P
MW668.66 g/mol
LogP7.65
Rot. Bonds9

About [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid

[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid (PubChem CID 121289807) has the molecular formula C37H32F3N4O3P+2 and a molecular weight of 668.66 g/mol. Its IUPAC name is [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
PubChem CID121289807
Molecular FormulaC37H32F3N4O3P+2
Molecular Weight668.66 g/mol
Exact Mass668.22
IUPAC Name[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CP(=O)(O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C37H30F3N4O3P/c1-2-43-19-15-29(16-20-43)27-7-11-31(12-8-27)34-23-35(42-36(41-34)33-5-3-26(4-6-33)24-48(45,46)47)32-13-9-28(10-14-32)30-17-21-44(22-18-30)25-37(38,39)40/h3-23H,2,24-25H2,1H3/p+2
InChIKeyLHJGPMQXGVDRCV-UHFFFAOYSA-P
XLogP7.65
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid (CID 121289807) is [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid is CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CP(=O)(O)O)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The InChIKey is LHJGPMQXGVDRCV-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H30F3N4O3P/c1-2-43-19-15-29(16-20-43)27-7-11-31(12-8-27)34-23-35(42-36(41-34)33-5-3-26(4-6-33)24-48(45,46)47)32-13-9-28(10-14-32)30-17-21-44(22-18-30)25-37(38,39)40/h3-23H,2,24-25H2,1H3/p+2.
What are the key properties of [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
[4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid has a molecular weight of 668.66 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 121289807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).