[6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid

C68H88N9O8P3 — CID 167049922

About [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid

[6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid (PubChem CID 167049922) has the molecular formula C68H88N9O8P3 and a molecular weight of 1252.43 g/mol. Its IUPAC name is [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid.

Molecular Properties

• Compound Name: [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid
• PubChem CID: 167049922
• Molecular Formula: C68H88N9O8P3
• Molecular Weight: 1252.43 g/mol
• Exact Mass: 1251.60
• IUPAC Name: [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid
• SMILES: CCN(CC)c1cc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OC)c(N(CC)CC)c5)cc(P(C)(=O)OC)n4)CCN(Cc4cc(C#Cc5ccc(OC)c(N(CC)CC)c5)cc(P(C)(=O)OC)n4)CC3)nc(P(C)O)c2)ccc1OC
• InChI: InChI=1S/C68H88N9O8P3/c1-15-75(16-2)60-42-51(27-30-63(60)81-7)21-24-54-39-57(69-66(45-54)86(12)78)48-72-33-35-73(49-58-40-55(46-67(70-58)87(13,79)84-10)25-22-52-28-31-64(82-8)61(43-52)76(17-3)18-4)37-38-74(36-34-72)50-59-41-56(47-68(71-59)88(14,80)85-11)26-23-53-29-32-65(83-9)62(44-53)77(19-5)20-6/h27-32,39-47,78H,15-20,33-38,48-50H2,1-14H3
• InChIKey: OCQDNMKSCVDSQZ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 158.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.43
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid?

The IUPAC name of [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid (CID 167049922) is [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid.

What is the SMILES notation for [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid?

The canonical SMILES for [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid is CCN(CC)c1cc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OC)c(N(CC)CC)c5)cc(P(C)(=O)OC)n4)CCN(Cc4cc(C#Cc5ccc(OC)c(N(CC)CC)c5)cc(P(C)(=O)OC)n4)CC3)nc(P(C)O)c2)ccc1OC.

What is the InChIKey of [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid?

The InChIKey is OCQDNMKSCVDSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88N9O8P3/c1-15-75(16-2)60-42-51(27-30-63(60)81-7)21-24-54-39-57(69-66(45-54)86(12)78)48-72-33-35-73(49-58-40-55(46-67(70-58)87(13,79)84-10)25-22-52-28-31-64(82-8)61(43-52)76(17-3)18-4)37-38-74(36-34-72)50-59-41-56(47-68(71-59)88(14,80)85-11)26-23-53-29-32-65(83-9)62(44-53)77(19-5)20-6/h27-32,39-47,78H,15-20,33-38,48-50H2,1-14H3.

What are the key properties of [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid?

[6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid has a molecular weight of 1252.43 g/mol, XLogP of 9.46, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4,7-bis[[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-2-pyridinyl]-methylphosphinous acid is sourced from PubChem (CID 167049922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).