4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate

C58H50N6O7 — CID 139067248

About 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate

4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate (PubChem CID 139067248) has the molecular formula C58H50N6O7 and a molecular weight of 943.07 g/mol. Its IUPAC name is 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate.

Molecular Properties

• Compound Name: 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate
• PubChem CID: 139067248
• Molecular Formula: C58H50N6O7
• Molecular Weight: 943.07 g/mol
• Exact Mass: 942.37
• IUPAC Name: 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate
• SMILES: C(#Cc1ccc2c(c1)OCCOCCOCCOCCOc1cc(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)ccc1-2)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCOC(C)=O
• InChI: InChI=1S/C54H42N6O5.C4H8O2/c1-5-21-55-45(9-1)49-33-41(34-50(59-49)46-10-2-6-22-56-46)15-13-39-17-19-43-44-20-18-40(38-54(44)65-32-30-63-28-26-61-25-27-62-29-31-64-53(43)37-39)14-16-42-35-51(47-11-3-7-23-57-47)60-52(36-42)48-12-4-8-24-58-48;1-3-6-4(2)5/h1-12,17-24,33-38H,25-32H2;3H2,1-2H3
• InChIKey: KEAWFVFCPZPNKA-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 149.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.07
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate?

The IUPAC name of 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate (CID 139067248) is 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate.

What is the SMILES notation for 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate?

The canonical SMILES for 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate is C(#Cc1ccc2c(c1)OCCOCCOCCOCCOc1cc(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)ccc1-2)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCOC(C)=O.

What is the InChIKey of 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate?

The InChIKey is KEAWFVFCPZPNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N6O5.C4H8O2/c1-5-21-55-45(9-1)49-33-41(34-50(59-49)46-10-2-6-22-56-46)15-13-39-17-19-43-44-20-18-40(38-54(44)65-32-30-63-28-26-61-25-27-62-29-31-64-53(43)37-39)14-16-42-35-51(47-11-3-7-23-57-47)60-52(36-42)48-12-4-8-24-58-48;1-3-6-4(2)5/h1-12,17-24,33-38H,25-32H2;3H2,1-2H3.

What are the key properties of 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate?

4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate has a molecular weight of 943.07 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[23-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaen-5-yl]ethynyl]-2,6-dipyridin-2-ylpyridine;ethyl acetate is sourced from PubChem (CID 139067248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).