[4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid

C60H47F3N4O6P2+2 — CID 121289789

About [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid

[4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (PubChem CID 121289789) has the molecular formula C60H47F3N4O6P2+2 and a molecular weight of 1039.00 g/mol. Its IUPAC name is [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
• PubChem CID: 121289789
• Molecular Formula: C60H47F3N4O6P2+2
• Molecular Weight: 1039.00 g/mol
• Exact Mass: 1038.29
• IUPAC Name: [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
• SMILES: O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5nc(-c6cc(F)cc(F)c6)nc(-c6ccc(-c7ccc(-c8cc[n+](Cc9ccc(CP(=O)(O)O)cc9)cc8)cc7)cc6)c5F)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C60H45F3N4O6P2/c61-55-33-54(34-56(62)35-55)60-64-58(52-21-17-46(18-22-52)44-9-13-48(14-10-44)50-25-29-66(30-26-50)36-40-1-5-42(6-2-40)38-74(68,69)70)57(63)59(65-60)53-23-19-47(20-24-53)45-11-15-49(16-12-45)51-27-31-67(32-28-51)37-41-3-7-43(8-4-41)39-75(71,72)73/h1-35H,36-39H2,(H2-2,68,69,70,71,72,73)/p+2
• InChIKey: CEIIXHSPDDUNGO-UHFFFAOYSA-P
• XLogP: 12.59
• TPSA: 148.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.00
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (CID 121289789) is [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5nc(-c6cc(F)cc(F)c6)nc(-c6ccc(-c7ccc(-c8cc[n+](Cc9ccc(CP(=O)(O)O)cc9)cc8)cc7)cc6)c5F)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?

The InChIKey is CEIIXHSPDDUNGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H45F3N4O6P2/c61-55-33-54(34-56(62)35-55)60-64-58(52-21-17-46(18-22-52)44-9-13-48(14-10-44)50-25-29-66(30-26-50)36-40-1-5-42(6-2-40)38-74(68,69)70)57(63)59(65-60)53-23-19-47(20-24-53)45-11-15-49(16-12-45)51-27-31-67(32-28-51)37-41-3-7-43(8-4-41)39-75(71,72)73/h1-35H,36-39H2,(H2-2,68,69,70,71,72,73)/p+2.

What are the key properties of [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?

[4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid has a molecular weight of 1039.00 g/mol, XLogP of 12.59, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[4-[2-(3,5-difluorophenyl)-5-fluoro-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 121289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).