[13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid

C82H134B2N4O4Se2 — CID 176857452

About [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid

[13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid (PubChem CID 176857452) has the molecular formula C82H134B2N4O4Se2 and a molecular weight of 1419.54 g/mol. Its IUPAC name is [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid.

Molecular Properties

• Compound Name: [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid
• PubChem CID: 176857452
• Molecular Formula: C82H134B2N4O4Se2
• Molecular Weight: 1419.54 g/mol
• Exact Mass: 1420.89
• IUPAC Name: [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid
• SMILES: CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(B(O)O)c1n[se]nc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(B2OC(C)(C)C(C)(C)O2)c2n[se]nc2c1-3
• InChI: InChI=1S/C82H134B2N4O4Se2/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-81(58-54-50-46-42-38-34-30-26-22-18-14-10-2)67-62-66-68(61-65(67)73-69(81)63-71(83(89)90)75-77(73)87-93-85-75)82(59-55-51-47-43-39-35-31-27-23-19-15-11-3,60-56-52-48-44-40-36-32-28-24-20-16-12-4)70-64-72(76-78(74(66)70)88-94-86-76)84-91-79(5,6)80(7,8)92-84/h61-64,89-90H,9-60H2,1-8H3
• InChIKey: ZEUBSYSMAICUGW-UHFFFAOYSA-N
• XLogP: 22.56
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.54
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	2
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 [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid?

The IUPAC name of [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid (CID 176857452) is [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid.

What is the SMILES notation for [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid?

The canonical SMILES for [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(B(O)O)c1n[se]nc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(B2OC(C)(C)C(C)(C)O2)c2n[se]nc2c1-3.

What is the InChIKey of [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid?

The InChIKey is ZEUBSYSMAICUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H134B2N4O4Se2/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-81(58-54-50-46-42-38-34-30-26-22-18-14-10-2)67-62-66-68(61-65(67)73-69(81)63-71(83(89)90)75-77(73)87-93-85-75)82(59-55-51-47-43-39-35-31-27-23-19-15-11-3,60-56-52-48-44-40-36-32-28-24-20-16-12-4)70-64-72(76-78(74(66)70)88-94-86-76)84-91-79(5,6)80(7,8)92-84/h61-64,89-90H,9-60H2,1-8H3.

What are the key properties of [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid?

[13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid has a molecular weight of 1419.54 g/mol, XLogP of 22.56, 54 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaen-10-yl]boronic acid is sourced from PubChem (CID 176857452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).