2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C36H31F3N4O6P2+2 — CID 121289774

IUPAC2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(F)cc4F)n3)cc2)cc1
InChIInChI=1S/C36H29F3N4O6P2/c37-30-21-31(38)35(32(39)22-30)36-40-33(28-5-1-24(2-6-28)26-9-13-42(14-10-26)17-19-50(44,45)46)23-34(41-36)29-7-3-25(4-8-29)27-11-15-43(16-12-27)18-20-51(47,48)49/h1-16,21-23H,17-20H2,(H2-2,44,45,46,47,48,49)/p+2
InChIKeyHYDYEOLQOFRIQM-UHFFFAOYSA-P
MW734.61 g/mol
LogP6.16
Rot. Bonds11

About 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 121289774) has the molecular formula C36H31F3N4O6P2+2 and a molecular weight of 734.61 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID121289774
Molecular FormulaC36H31F3N4O6P2+2
Molecular Weight734.61 g/mol
Exact Mass734.17
IUPAC Name2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(F)cc4F)n3)cc2)cc1
InChIInChI=1S/C36H29F3N4O6P2/c37-30-21-31(38)35(32(39)22-30)36-40-33(28-5-1-24(2-6-28)26-9-13-42(14-10-26)17-19-50(44,45)46)23-34(41-36)29-7-3-25(4-8-29)27-11-15-43(16-12-27)18-20-51(47,48)49/h1-16,21-23H,17-20H2,(H2-2,44,45,46,47,48,49)/p+2
InChIKeyHYDYEOLQOFRIQM-UHFFFAOYSA-P
XLogP6.16
TPSA148.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.61
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 121289774) is 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is O=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(F)cc4F)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is HYDYEOLQOFRIQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H29F3N4O6P2/c37-30-21-31(38)35(32(39)22-30)36-40-33(28-5-1-24(2-6-28)26-9-13-42(14-10-26)17-19-50(44,45)46)23-34(41-36)29-7-3-25(4-8-29)27-11-15-43(16-12-27)18-20-51(47,48)49/h1-16,21-23H,17-20H2,(H2-2,44,45,46,47,48,49)/p+2.
What are the key properties of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 734.61 g/mol, XLogP of 6.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-(2,4,6-trifluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 121289774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).