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

C100H80N8O6P2+4 — CID 121289853

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

[4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (PubChem CID 121289853) has the molecular formula C100H80N8O6P2+4 and a molecular weight of 1551.74 g/mol. Its IUPAC name is [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
• PubChem CID: 121289853
• Molecular Formula: C100H80N8O6P2+4
• Molecular Weight: 1551.74 g/mol
• Exact Mass: 1550.57
• IUPAC Name: [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
• SMILES: O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cc[n+](Cc8cccc(C[n+]9ccc(-c%10ccc(-c%11ccc(-c%12cc(-c%13ccc(-c%14cc[n+](Cc%15ccc(CP(=O)(O)O)cc%15)cc%14)cc%13)nc(-c%13ccccc%13)n%12)cc%11)cc%10)cc9)c8)cc7)cc6)nc(-c6ccccc6)n5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C100H76N8O6P2/c109-115(110,111)69-73-18-14-71(15-19-73)65-105-54-46-85(47-55-105)81-26-22-77(23-27-81)79-30-38-89(39-31-79)96-64-98(104-100(102-96)94-12-5-2-6-13-94)92-44-36-84(37-45-92)88-52-60-108(61-53-88)68-76-9-7-8-75(62-76)67-107-58-50-86(51-59-107)82-28-24-78(25-29-82)80-32-40-90(41-33-80)95-63-97(103-99(101-95)93-10-3-1-4-11-93)91-42-34-83(35-43-91)87-48-56-106(57-49-87)66-72-16-20-74(21-17-72)70-116(112,113)114/h1-64H,65-70H2/p+4
• InChIKey: DPIABHAQWMCNBV-UHFFFAOYSA-R
• XLogP: 19.97
• TPSA: 182.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1551.74
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid (CID 121289853) is [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid.

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

The canonical SMILES for [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cc[n+](Cc8cccc(C[n+]9ccc(-c%10ccc(-c%11ccc(-c%12cc(-c%13ccc(-c%14cc[n+](Cc%15ccc(CP(=O)(O)O)cc%15)cc%14)cc%13)nc(-c%13ccccc%13)n%12)cc%11)cc%10)cc9)c8)cc7)cc6)nc(-c6ccccc6)n5)cc4)cc3)cc2)cc1.

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

The InChIKey is DPIABHAQWMCNBV-UHFFFAOYSA-R. The full InChI is InChI=1S/C100H76N8O6P2/c109-115(110,111)69-73-18-14-71(15-19-73)65-105-54-46-85(47-55-105)81-26-22-77(23-27-81)79-30-38-89(39-31-79)96-64-98(104-100(102-96)94-12-5-2-6-13-94)92-44-36-84(37-45-92)88-52-60-108(61-53-88)68-76-9-7-8-75(62-76)67-107-58-50-86(51-59-107)82-28-24-78(25-29-82)80-32-40-90(41-33-80)95-63-97(103-99(101-95)93-10-3-1-4-11-93)91-42-34-83(35-43-91)87-48-56-106(57-49-87)66-72-16-20-74(21-17-72)70-116(112,113)114/h1-64H,65-70H2/p+4.

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

[4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid has a molecular weight of 1551.74 g/mol, XLogP of 19.97, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 121289853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).