[2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid

C82H132B2F2N4O4S2 — CID 176856997

About [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid

[2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid (PubChem CID 176856997) has the molecular formula C82H132B2F2N4O4S2 and a molecular weight of 1361.74 g/mol. Its IUPAC name is [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid.

Molecular Properties

• Compound Name: [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid
• PubChem CID: 176856997
• Molecular Formula: C82H132B2F2N4O4S2
• Molecular Weight: 1361.74 g/mol
• Exact Mass: 1360.98
• IUPAC Name: [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid
• SMILES: CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc(B(O)O)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(B2OC(C)(C)C(C)(C)O2)c2nsnc12)C3(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
• InChI: InChI=1S/C82H132B2F2N4O4S2/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)63-61-65(83(91)92)75-77(89-95-87-75)67(63)69-71(81)74(86)70-68-64(62-66(76-78(68)90-96-88-76)84-93-79(5,6)80(7,8)94-84)82(72(70)73(69)85,59-55-51-47-43-39-35-31-27-23-19-15-11-3)60-56-52-48-44-40-36-32-28-24-20-16-12-4/h61-62,91-92H,9-60H2,1-8H3
• InChIKey: UZWIFSNIWMVRRW-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.74
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid?

The IUPAC name of [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid (CID 176856997) is [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid.

What is the SMILES notation for [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid?

The canonical SMILES for [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc(B(O)O)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(B2OC(C)(C)C(C)(C)O2)c2nsnc12)C3(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.

What is the InChIKey of [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid?

The InChIKey is UZWIFSNIWMVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H132B2F2N4O4S2/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)63-61-65(83(91)92)75-77(89-95-87-75)67(63)69-71(81)74(86)70-68-64(62-66(76-78(68)90-96-88-76)84-93-79(5,6)80(7,8)94-84)82(72(70)73(69)85,59-55-51-47-43-39-35-31-27-23-19-15-11-3)60-56-52-48-44-40-36-32-28-24-20-16-12-4/h61-62,91-92H,9-60H2,1-8H3.

What are the key properties of [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid?

[2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid has a molecular weight of 1361.74 g/mol, XLogP of 24.85, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,15-difluoro-13,13,26,26-tetra(tetradecyl)-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl]boronic acid is sourced from PubChem (CID 176856997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).