6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

C111H102EuN12O16+2 — CID 158550285

About 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 158550285) has the molecular formula C111H102EuN12O16+2 and a molecular weight of 2012.07 g/mol. Its IUPAC name is 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 158550285
• Molecular Formula: C111H102EuN12O16+2
• Molecular Weight: 2012.07 g/mol
• Exact Mass: 2011.67
• IUPAC Name: 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(C)cc4)cc(C)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C)n3)CC2)n1.COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(C)cc5)cc(C(=O)O)n4)CCN(Cc4cc(C#Cc5ccc(OC)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1.O=C=O.O=C=O.[Eu+2]
• InChI: InChI=1S/C55H54N6O4.C54H48N6O8.2CO2.Eu/c1-40-7-9-43(10-8-40)11-14-46-31-41(2)56-49(33-46)37-59-25-26-60(38-50-34-47(32-42(3)57-50)15-12-44-17-21-52(63-4)22-18-44)28-30-61(29-27-59)39-51-35-48(36-54(58-51)55(62)65-6)16-13-45-19-23-53(64-5)24-20-45;1-37-4-6-38(7-5-37)8-11-41-28-44(55-49(31-41)52(61)62)34-58-22-24-59(35-45-29-42(32-50(56-45)53(63)64)12-9-39-14-18-47(67-2)19-15-39)26-27-60(25-23-58)36-46-30-43(33-51(57-46)54(65)66)13-10-40-16-20-48(68-3)21-17-40;2*2-1-3;/h7-10,17-24,31-36H,25-30,37-39H2,1-6H3;4-7,14-21,28-33H,22-27,34-36H2,1-3H3,(H,61,62)(H,63,64)(H,65,66);;;/q;;;;+2
• InChIKey: GYECHHCOUUVVIJ-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 340.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.07
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (CID 158550285) is 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(C)cc4)cc(C)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(C)n3)CC2)n1.COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(C)cc5)cc(C(=O)O)n4)CCN(Cc4cc(C#Cc5ccc(OC)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1.O=C=O.O=C=O.[Eu+2].

What is the InChIKey of 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is GYECHHCOUUVVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N6O4.C54H48N6O8.2CO2.Eu/c1-40-7-9-43(10-8-40)11-14-46-31-41(2)56-49(33-46)37-59-25-26-60(38-50-34-47(32-42(3)57-50)15-12-44-17-21-52(63-4)22-18-44)28-30-61(29-27-59)39-51-35-48(36-54(58-51)55(62)65-6)16-13-45-19-23-53(64-5)24-20-45;1-37-4-6-38(7-5-37)8-11-41-28-44(55-49(31-41)52(61)62)34-58-22-24-59(35-45-29-42(32-50(56-45)53(63)64)12-9-39-14-18-47(67-2)19-15-39)26-27-60(25-23-58)36-46-30-43(33-51(57-46)54(65)66)13-10-40-16-20-48(68-3)21-17-40;2*2-1-3;/h7-10,17-24,31-36H,25-30,37-39H2,1-6H3;4-7,14-21,28-33H,22-27,34-36H2,1-3H3,(H,61,62)(H,63,64)(H,65,66);;;/q;;;;+2.

What are the key properties of 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 2012.07 g/mol, XLogP of 12.76, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158550285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).