2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

C96H158B2F2N4O4S2 — CID 176857662

About 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (PubChem CID 176857662) has the molecular formula C96H158B2F2N4O4S2 and a molecular weight of 1556.10 g/mol. Its IUPAC name is 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• PubChem CID: 176857662
• Molecular Formula: C96H158B2F2N4O4S2
• Molecular Weight: 1556.10 g/mol
• Exact Mass: 1555.19
• IUPAC Name: 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(B2OC(C)(C)C(C)(C)O2)c2nsnc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C96H158B2F2N4O4S2/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-95(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-2)75-73-77(97-105-91(5,6)92(7,8)106-97)87-89(103-109-101-87)79(75)81-83(95)85(99)82-80-76(74-78(88-90(80)104-110-102-88)98-107-93(9,10)94(11,12)108-98)96(84(82)86(81)100,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-4/h73-74H,13-72H2,1-12H3
• InChIKey: PCUUQRUUGYTNLX-UHFFFAOYSA-N
• XLogP: 30.59
• TPSA: 88.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 62
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.10
LogP ≤ 5	30.59
H-Bond Donors ≤ 5	0
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-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The IUPAC name of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (CID 176857662) is 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

What is the SMILES notation for 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The canonical SMILES for 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(B2OC(C)(C)C(C)(C)O2)c2nsnc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.

What is the InChIKey of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The InChIKey is PCUUQRUUGYTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H158B2F2N4O4S2/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-95(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-2)75-73-77(97-105-91(5,6)92(7,8)106-97)87-89(103-109-101-87)79(75)81-83(95)85(99)82-80-76(74-78(88-90(80)104-110-102-88)98-107-93(9,10)94(11,12)108-98)96(84(82)86(81)100,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-4/h73-74H,13-72H2,1-12H3.

What are the key properties of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene has a molecular weight of 1556.10 g/mol, XLogP of 30.59, 62 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-bis(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-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).