ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate

C41H60B2O8 — CID 171591073

About ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate

ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate (PubChem CID 171591073) has the molecular formula C41H60B2O8 and a molecular weight of 702.55 g/mol. Its IUPAC name is ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
• PubChem CID: 171591073
• Molecular Formula: C41H60B2O8
• Molecular Weight: 702.55 g/mol
• Exact Mass: 702.45
• IUPAC Name: ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
• SMILES: CCOC(=O)CCCCCC1(CCCCCC(=O)OCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C41H60B2O8/c1-11-46-35(44)19-15-13-17-25-41(26-18-14-16-20-36(45)47-12-2)33-27-29(42-48-37(3,4)38(5,6)49-42)21-23-31(33)32-24-22-30(28-34(32)41)43-50-39(7,8)40(9,10)51-43/h21-24,27-28H,11-20,25-26H2,1-10H3
• InChIKey: GSDVDFPTIQXJKL-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate?

The IUPAC name of ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate (CID 171591073) is ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate.

What is the SMILES notation for ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate?

The canonical SMILES for ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate is CCOC(=O)CCCCCC1(CCCCCC(=O)OCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate?

The InChIKey is GSDVDFPTIQXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60B2O8/c1-11-46-35(44)19-15-13-17-25-41(26-18-14-16-20-36(45)47-12-2)33-27-29(42-48-37(3,4)38(5,6)49-42)21-23-31(33)32-24-22-30(28-34(32)41)43-50-39(7,8)40(9,10)51-43/h21-24,27-28H,11-20,25-26H2,1-10H3.

What are the key properties of ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate?

ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate has a molecular weight of 702.55 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate is sourced from PubChem (CID 171591073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).