2-[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]ethylphosphonic acid

C38H34F3N4O3P+2 — CID 121289814

IUPAC2-[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]ethylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CCP(=O)(O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C38H32F3N4O3P/c1-2-44-20-15-30(16-21-44)28-7-11-32(12-8-28)35-25-36(43-37(42-35)34-5-3-27(4-6-34)19-24-49(46,47)48)33-13-9-29(10-14-33)31-17-22-45(23-18-31)26-38(39,40)41/h3-18,20-23,25H,2,19,24,26H2,1H3/p+2
InChIKeyUIRPQZBTZYEFNY-UHFFFAOYSA-P
MW682.68 g/mol
LogP7.69
Rot. Bonds10

About 2-[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]ethylphosphonic acid

2-[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]ethylphosphonic acid (PubChem CID 121289814) has the molecular formula C38H34F3N4O3P+2 and a molecular weight of 682.68 g/mol. Its IUPAC name is 2-[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]ethylphosphonic acid.

Molecular Properties

Compound Name2-[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]ethylphosphonic acid
PubChem CID121289814
Molecular FormulaC38H34F3N4O3P+2
Molecular Weight682.68 g/mol
Exact Mass682.23
IUPAC Name2-[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]ethylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CCP(=O)(O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C38H32F3N4O3P/c1-2-44-20-15-30(16-21-44)28-7-11-32(12-8-28)35-25-36(43-37(42-35)34-5-3-27(4-6-34)19-24-49(46,47)48)33-13-9-29(10-14-33)31-17-22-45(23-18-31)26-38(39,40)41/h3-18,20-23,25H,2,19,24,26H2,1H3/p+2
InChIKeyUIRPQZBTZYEFNY-UHFFFAOYSA-P
XLogP7.69
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 57.69
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 2-[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]ethylphosphonic acid?
The IUPAC name of 2-[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]ethylphosphonic acid (CID 121289814) is 2-[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]ethylphosphonic acid.
What is the SMILES notation for 2-[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]ethylphosphonic acid?
The canonical SMILES for 2-[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]ethylphosphonic acid is CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CC(F)(F)F)cc5)cc4)nc(-c4ccc(CCP(=O)(O)O)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[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]ethylphosphonic acid?
The InChIKey is UIRPQZBTZYEFNY-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H32F3N4O3P/c1-2-44-20-15-30(16-21-44)28-7-11-32(12-8-28)35-25-36(43-37(42-35)34-5-3-27(4-6-34)19-24-49(46,47)48)33-13-9-29(10-14-33)31-17-22-45(23-18-31)26-38(39,40)41/h3-18,20-23,25H,2,19,24,26H2,1H3/p+2.
What are the key properties of 2-[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]ethylphosphonic acid?
2-[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]ethylphosphonic acid has a molecular weight of 682.68 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethylphosphonic acid is sourced from PubChem (CID 121289814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).