sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol

C71H97B2Br2NaO15S — CID 158494637

About sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol

sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol (PubChem CID 158494637) has the molecular formula C71H97B2Br2NaO15S and a molecular weight of 1427.03 g/mol. Its IUPAC name is sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol.

Molecular Properties

• Compound Name: sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol
• PubChem CID: 158494637
• Molecular Formula: C71H97B2Br2NaO15S
• Molecular Weight: 1427.03 g/mol
• Exact Mass: 1424.50
• IUPAC Name: sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol
• SMILES: CCCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.COCCO.COCCOCCCC1(CCCOCCOC)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.[H-].[Na+]
• InChI: InChI=1S/C35H42BBrO6S.C33H46BBrO7.C3H8O2.Na.H/c1-7-8-14-35(15-9-16-41-44(38,39)28-12-10-23(2)11-13-28)29-19-26(36-42-33(3,4)34(5,6)43-36)17-24-21-40-22-25-18-27(37)20-30(35)32(25)31(24)29;1-31(2)32(3,4)42-34(41-31)25-17-23-21-40-22-24-18-26(35)20-28-30(24)29(23)27(19-25)33(28,9-7-11-38-15-13-36-5)10-8-12-39-16-14-37-6;1-5-3-2-4;;/h10-13,17-20H,7-9,14-16,21-22H2,1-6H3;17-20H,7-16,21-22H2,1-6H3;4H,2-3H2,1H3;;/q;;;+1;-1
• InChIKey: ODBGYGOATNOALN-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.03
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol?

The IUPAC name of sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol (CID 158494637) is sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol.

What is the SMILES notation for sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol?

The canonical SMILES for sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol is CCCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.COCCO.COCCOCCCC1(CCCOCCOC)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.[H-].[Na+].

What is the InChIKey of sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol?

The InChIKey is ODBGYGOATNOALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BBrO6S.C33H46BBrO7.C3H8O2.Na.H/c1-7-8-14-35(15-9-16-41-44(38,39)28-12-10-23(2)11-13-28)29-19-26(36-42-33(3,4)34(5,6)43-36)17-24-21-40-22-25-18-27(37)20-30(35)32(25)31(24)29;1-31(2)32(3,4)42-34(41-31)25-17-23-21-40-22-24-18-26(35)20-28-30(24)29(23)27(19-25)33(28,9-7-11-38-15-13-36-5)10-8-12-39-16-14-37-6;1-5-3-2-4;;/h10-13,17-20H,7-9,14-16,21-22H2,1-6H3;17-20H,7-16,21-22H2,1-6H3;4H,2-3H2,1H3;;/q;;;+1;-1.

What are the key properties of sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol?

sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol has a molecular weight of 1427.03 g/mol, XLogP of 10.40, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;hydride;2-methoxyethanol is sourced from PubChem (CID 158494637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).