[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid

C42H44F2N4O6P2+2 — CID 121289805

IUPAC[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
SMILESC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(CP(=O)(O)O)cc4F)n3)cc2)cc1
InChIInChI=1S/C42H42F2N4O6P2/c1-47-21-16-33(17-22-47)31-8-12-35(13-9-31)39-28-40(46-42(45-39)41-37(43)26-30(27-38(41)44)29-56(52,53)54)36-14-10-32(11-15-36)34-18-23-48(24-19-34)20-6-4-2-3-5-7-25-55(49,50)51/h8-19,21-24,26-28H,2-7,20,25,29H2,1H3,(H2-2,49,50,51,52,53,54)/p+2
InChIKeyICYQUSNDYGMJMK-UHFFFAOYSA-P
MW800.78 g/mol
LogP8.40
Rot. Bonds16

About [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid

[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid (PubChem CID 121289805) has the molecular formula C42H44F2N4O6P2+2 and a molecular weight of 800.78 g/mol. Its IUPAC name is [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
PubChem CID121289805
Molecular FormulaC42H44F2N4O6P2+2
Molecular Weight800.78 g/mol
Exact Mass800.27
IUPAC Name[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid
SMILESC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(CP(=O)(O)O)cc4F)n3)cc2)cc1
InChIInChI=1S/C42H42F2N4O6P2/c1-47-21-16-33(17-22-47)31-8-12-35(13-9-31)39-28-40(46-42(45-39)41-37(43)26-30(27-38(41)44)29-56(52,53)54)36-14-10-32(11-15-36)34-18-23-48(24-19-34)20-6-4-2-3-5-7-25-55(49,50)51/h8-19,21-24,26-28H,2-7,20,25,29H2,1H3,(H2-2,49,50,51,52,53,54)/p+2
InChIKeyICYQUSNDYGMJMK-UHFFFAOYSA-P
XLogP8.40
TPSA148.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.78
LogP ≤ 58.40
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'}

Analyze [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The IUPAC name of [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid (CID 121289805) is [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid.
What is the SMILES notation for [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The canonical SMILES for [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid is C[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCCCCP(=O)(O)O)cc5)cc4)nc(-c4c(F)cc(CP(=O)(O)O)cc4F)n3)cc2)cc1.
What is the InChIKey of [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
The InChIKey is ICYQUSNDYGMJMK-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H42F2N4O6P2/c1-47-21-16-33(17-22-47)31-8-12-35(13-9-31)39-28-40(46-42(45-39)41-37(43)26-30(27-38(41)44)29-56(52,53)54)36-14-10-32(11-15-36)34-18-23-48(24-19-34)20-6-4-2-3-5-7-25-55(49,50)51/h8-19,21-24,26-28H,2-7,20,25,29H2,1H3,(H2-2,49,50,51,52,53,54)/p+2.
What are the key properties of [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid?
[3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid has a molecular weight of 800.78 g/mol, XLogP of 8.40, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-6-[4-[1-(8-phosphonooctyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 121289805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).