bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate

C102H128B2Br2O28 — CID 159261935

About bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate

bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (PubChem CID 159261935) has the molecular formula C102H128B2Br2O28 and a molecular weight of 1983.55 g/mol. Its IUPAC name is bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
• PubChem CID: 159261935
• Molecular Formula: C102H128B2Br2O28
• Molecular Weight: 1983.55 g/mol
• Exact Mass: 1980.71
• IUPAC Name: bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
• SMILES: CCOC(=O)c1cc(C2(c3ccc(COCCOCCOCCO)c(CC)c3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)ccc1OCCOCCOCCOC.CCOC(=O)c1cc(C2(c3ccc(COCCOCCOCCO)c(CC)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)ccc1OCCOCCOCCOC.O=C=O.O=C=O
• InChI: InChI=1S/C56H76B2O14.C44H52Br2O10.2CO2/c1-12-39-34-41(15-14-40(39)38-66-31-30-64-27-26-62-23-22-59)56(42-16-21-50(47(35-42)51(60)67-13-2)68-33-32-65-29-28-63-25-24-61-11)48-36-43(57-69-52(3,4)53(5,6)70-57)17-19-45(48)46-20-18-44(37-49(46)56)58-71-54(7,8)55(9,10)72-58;1-4-31-26-33(7-6-32(31)30-54-23-22-52-19-18-50-15-14-47)44(40-28-35(45)9-11-37(40)38-12-10-36(46)29-41(38)44)34-8-13-42(39(27-34)43(48)55-5-2)56-25-24-53-21-20-51-17-16-49-3;2*2-1-3/h14-21,34-37,59H,12-13,22-33,38H2,1-11H3;6-13,26-29,47H,4-5,14-25,30H2,1-3H3
• InChIKey: KWPSYGQXTGSPNQ-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 327.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.55
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?

The IUPAC name of bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (CID 159261935) is bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.

What is the SMILES notation for bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?

The canonical SMILES for bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate is CCOC(=O)c1cc(C2(c3ccc(COCCOCCOCCO)c(CC)c3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)ccc1OCCOCCOCCOC.CCOC(=O)c1cc(C2(c3ccc(COCCOCCOCCO)c(CC)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)ccc1OCCOCCOCCOC.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?

The InChIKey is KWPSYGQXTGSPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76B2O14.C44H52Br2O10.2CO2/c1-12-39-34-41(15-14-40(39)38-66-31-30-64-27-26-62-23-22-59)56(42-16-21-50(47(35-42)51(60)67-13-2)68-33-32-65-29-28-63-25-24-61-11)48-36-43(57-69-52(3,4)53(5,6)70-57)17-19-45(48)46-20-18-44(37-49(46)56)58-71-54(7,8)55(9,10)72-58;1-4-31-26-33(7-6-32(31)30-54-23-22-52-19-18-50-15-14-47)44(40-28-35(45)9-11-37(40)38-12-10-36(46)29-41(38)44)34-8-13-42(39(27-34)43(48)55-5-2)56-25-24-53-21-20-51-17-16-49-3;2*2-1-3/h14-21,34-37,59H,12-13,22-33,38H2,1-11H3;6-13,26-29,47H,4-5,14-25,30H2,1-3H3;;.

What are the key properties of bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?

bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate has a molecular weight of 1983.55 g/mol, XLogP of 13.73, 52 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 159261935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).