8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid

C49H57F3N4O6P2+2 — CID 121289794

IUPAC8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C49H55F3N4O6P2/c50-49(51,52)45-23-21-44(22-24-45)48-53-46(42-17-13-38(14-18-42)40-25-31-55(32-26-40)29-9-5-1-3-7-11-35-63(57,58)59)37-47(54-48)43-19-15-39(16-20-43)41-27-33-56(34-28-41)30-10-6-2-4-8-12-36-64(60,61)62/h13-28,31-34,37H,1-12,29-30,35-36H2,(H2-2,57,58,59,60,61,62)/p+2
InChIKeyXMNBVSJDIBCCHW-UHFFFAOYSA-P
MW916.96 g/mol
LogP11.44
Rot. Bonds23

About 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid

8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (PubChem CID 121289794) has the molecular formula C49H57F3N4O6P2+2 and a molecular weight of 916.96 g/mol. Its IUPAC name is 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.

Molecular Properties

Compound Name8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
PubChem CID121289794
Molecular FormulaC49H57F3N4O6P2+2
Molecular Weight916.96 g/mol
Exact Mass916.37
IUPAC Name8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C49H55F3N4O6P2/c50-49(51,52)45-23-21-44(22-24-45)48-53-46(42-17-13-38(14-18-42)40-25-31-55(32-26-40)29-9-5-1-3-7-11-35-63(57,58)59)37-47(54-48)43-19-15-39(16-20-43)41-27-33-56(34-28-41)30-10-6-2-4-8-12-36-64(60,61)62/h13-28,31-34,37H,1-12,29-30,35-36H2,(H2-2,57,58,59,60,61,62)/p+2
InChIKeyXMNBVSJDIBCCHW-UHFFFAOYSA-P
XLogP11.44
TPSA148.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.96
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The IUPAC name of 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (CID 121289794) is 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.
What is the SMILES notation for 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The canonical SMILES for 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is O=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1.
What is the InChIKey of 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The InChIKey is XMNBVSJDIBCCHW-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H55F3N4O6P2/c50-49(51,52)45-23-21-44(22-24-45)48-53-46(42-17-13-38(14-18-42)40-25-31-55(32-26-40)29-9-5-1-3-7-11-35-63(57,58)59)37-47(54-48)43-19-15-39(16-20-43)41-27-33-56(34-28-41)30-10-6-2-4-8-12-36-64(60,61)62/h13-28,31-34,37H,1-12,29-30,35-36H2,(H2-2,57,58,59,60,61,62)/p+2.
What are the key properties of 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid has a molecular weight of 916.96 g/mol, XLogP of 11.44, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is sourced from PubChem (CID 121289794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).