[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid

C60H69N6O15P3 — CID 132849845

About [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid

[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid (PubChem CID 132849845) has the molecular formula C60H69N6O15P3 and a molecular weight of 1207.16 g/mol. Its IUPAC name is [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid
• PubChem CID: 132849845
• Molecular Formula: C60H69N6O15P3
• Molecular Weight: 1207.16 g/mol
• Exact Mass: 1206.40
• IUPAC Name: [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid
• SMILES: COc1cc(OC)c(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5c(OC)cc(OC)cc5OC)cc(P(C)(=O)O)n4)CCN(Cc4cc(C#Cc5c(OC)cc(OC)cc5OC)cc(P(C)(=O)O)n4)CC3)nc(P(C)(=O)O)c2)c(OC)c1
• InChI: InChI=1S/C60H69N6O15P3/c1-73-46-31-52(76-4)49(53(32-46)77-5)16-13-40-25-43(61-58(28-40)82(10,67)68)37-64-19-21-65(38-44-26-41(29-59(62-44)83(11,69)70)14-17-50-54(78-6)33-47(74-2)34-55(50)79-7)23-24-66(22-20-64)39-45-27-42(30-60(63-45)84(12,71)72)15-18-51-56(80-8)35-48(75-3)36-57(51)81-9/h25-36H,19-24,37-39H2,1-12H3,(H,67,68)(H,69,70)(H,71,72)
• InChIKey: IEDIIZPUVGTLIP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 243.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.16
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid?

The IUPAC name of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid (CID 132849845) is [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid.

What is the SMILES notation for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid?

The canonical SMILES for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid is COc1cc(OC)c(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5c(OC)cc(OC)cc5OC)cc(P(C)(=O)O)n4)CCN(Cc4cc(C#Cc5c(OC)cc(OC)cc5OC)cc(P(C)(=O)O)n4)CC3)nc(P(C)(=O)O)c2)c(OC)c1.

What is the InChIKey of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid?

The InChIKey is IEDIIZPUVGTLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69N6O15P3/c1-73-46-31-52(76-4)49(53(32-46)77-5)16-13-40-25-43(61-58(28-40)82(10,67)68)37-64-19-21-65(38-44-26-41(29-59(62-44)83(11,69)70)14-17-50-54(78-6)33-47(74-2)34-55(50)79-7)23-24-66(22-20-64)39-45-27-42(30-60(63-45)84(12,71)72)15-18-51-56(80-8)35-48(75-3)36-57(51)81-9/h25-36H,19-24,37-39H2,1-12H3,(H,67,68)(H,69,70)(H,71,72).

What are the key properties of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid?

[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid has a molecular weight of 1207.16 g/mol, XLogP of 5.54, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid is sourced from PubChem (CID 132849845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).