[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid

C43H36F3N4O3P+2 — CID 121289785

IUPAC[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc[n+](Cc6ccc(CP(=O)(O)O)cc6)cc5)cc4)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C43H34F3N4O3P/c1-2-49-24-20-34(21-25-49)32-12-16-36(17-13-32)40-39(43(44,45)46)41(48-42(47-40)38-6-4-3-5-7-38)37-18-14-33(15-19-37)35-22-26-50(27-23-35)28-30-8-10-31(11-9-30)29-54(51,52)53/h3-27H,2,28-29H2,1H3/p+2
InChIKeyNYKGLCJOFJJANY-UHFFFAOYSA-P
MW744.75 g/mol
LogP9.15
Rot. Bonds10

About [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid

[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (PubChem CID 121289785) has the molecular formula C43H36F3N4O3P+2 and a molecular weight of 744.75 g/mol. Its IUPAC name is [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
PubChem CID121289785
Molecular FormulaC43H36F3N4O3P+2
Molecular Weight744.75 g/mol
Exact Mass744.25
IUPAC Name[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc[n+](Cc6ccc(CP(=O)(O)O)cc6)cc5)cc4)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C43H34F3N4O3P/c1-2-49-24-20-34(21-25-49)32-12-16-36(17-13-32)40-39(43(44,45)46)41(48-42(47-40)38-6-4-3-5-7-38)37-18-14-33(15-19-37)35-22-26-50(27-23-35)28-30-8-10-31(11-9-30)29-54(51,52)53/h3-27H,2,28-29H2,1H3/p+2
InChIKeyNYKGLCJOFJJANY-UHFFFAOYSA-P
XLogP9.15
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 59.15
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-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (CID 121289785) is [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is CC[n+]1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc[n+](Cc6ccc(CP(=O)(O)O)cc6)cc5)cc4)c3C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?
The InChIKey is NYKGLCJOFJJANY-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H34F3N4O3P/c1-2-49-24-20-34(21-25-49)32-12-16-36(17-13-32)40-39(43(44,45)46)41(48-42(47-40)38-6-4-3-5-7-38)37-18-14-33(15-19-37)35-22-26-50(27-23-35)28-30-8-10-31(11-9-30)29-54(51,52)53/h3-27H,2,28-29H2,1H3/p+2.
What are the key properties of [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?
[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid has a molecular weight of 744.75 g/mol, XLogP of 9.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 121289785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).