2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C37H33F3N4O6P2+2 — CID 121289788

IUPAC2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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(-c4cccc(C(F)(F)F)c4)n3)cc2)cc1
InChIInChI=1S/C37H31F3N4O6P2/c38-37(39,40)33-3-1-2-32(24-33)36-41-34(30-8-4-26(5-9-30)28-12-16-43(17-13-28)20-22-51(45,46)47)25-35(42-36)31-10-6-27(7-11-31)29-14-18-44(19-15-29)21-23-52(48,49)50/h1-19,24-25H,20-23H2,(H2-2,45,46,47,48,49,50)/p+2
InChIKeyHTEVLTKNKVXIJB-UHFFFAOYSA-P
MW748.64 g/mol
LogP6.76
Rot. Bonds11

About 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 121289788) has the molecular formula C37H33F3N4O6P2+2 and a molecular weight of 748.64 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID121289788
Molecular FormulaC37H33F3N4O6P2+2
Molecular Weight748.64 g/mol
Exact Mass748.18
IUPAC Name2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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(-c4cccc(C(F)(F)F)c4)n3)cc2)cc1
InChIInChI=1S/C37H31F3N4O6P2/c38-37(39,40)33-3-1-2-32(24-33)36-41-34(30-8-4-26(5-9-30)28-12-16-43(17-13-28)20-22-51(45,46)47)25-35(42-36)31-10-6-27(7-11-31)29-14-18-44(19-15-29)21-23-52(48,49)50/h1-19,24-25H,20-23H2,(H2-2,45,46,47,48,49,50)/p+2
InChIKeyHTEVLTKNKVXIJB-UHFFFAOYSA-P
XLogP6.76
TPSA148.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 56.76
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'}

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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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 121289788) is 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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(-c4cccc(C(F)(F)F)c4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is HTEVLTKNKVXIJB-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H31F3N4O6P2/c38-37(39,40)33-3-1-2-32(24-33)36-41-34(30-8-4-26(5-9-30)28-12-16-43(17-13-28)20-22-51(45,46)47)25-35(42-36)31-10-6-27(7-11-31)29-14-18-44(19-15-29)21-23-52(48,49)50/h1-19,24-25H,20-23H2,(H2-2,45,46,47,48,49,50)/p+2.
What are the key properties of 2-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 748.64 g/mol, XLogP of 6.76, 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-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 121289788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).