10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole

C42H42B4F4N8O8S4 — CID 149056966

About 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole

10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole (PubChem CID 149056966) has the molecular formula C42H42B4F4N8O8S4 and a molecular weight of 1034.35 g/mol. Its IUPAC name is 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole.

Molecular Properties

• Compound Name: 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole
• PubChem CID: 149056966
• Molecular Formula: C42H42B4F4N8O8S4
• Molecular Weight: 1034.35 g/mol
• Exact Mass: 1034.23
• IUPAC Name: 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole
• SMILES: CC1CC(C)(C)OB(c2c(F)c3c4nsnc4c(B4OC(CCC5(C)COB(c6c(F)c7c8nsnc8c(B8OCC(C)(C)CO8)c(F)c7c7nsnc67)OC5)CC(C)(C)O4)c(F)c3c3nsnc23)O1
• InChI: InChI=1S/C42H42B4F4N8O8S4/c1-17-11-40(4,5)65-45(63-17)25-29(49)21-22(33-37(25)57-69-53-33)30(50)26(38-34(21)54-70-58-38)46-64-18(12-41(6,7)66-46)9-10-42(8)15-61-44(62-16-42)24-28(48)20-19(32-36(24)56-68-52-32)27(47)23(35-31(20)51-67-55-35)43-59-13-39(2,3)14-60-43/h17-18H,9-16H2,1-8H3
• InChIKey: QLAMBYQGWQZITF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 176.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.35
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The IUPAC name of 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole (CID 149056966) is 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole.

What is the SMILES notation for 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The canonical SMILES for 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole is CC1CC(C)(C)OB(c2c(F)c3c4nsnc4c(B4OC(CCC5(C)COB(c6c(F)c7c8nsnc8c(B8OCC(C)(C)CO8)c(F)c7c7nsnc67)OC5)CC(C)(C)O4)c(F)c3c3nsnc23)O1.

What is the InChIKey of 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The InChIKey is QLAMBYQGWQZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42B4F4N8O8S4/c1-17-11-40(4,5)65-45(63-17)25-29(49)21-22(33-37(25)57-69-53-33)30(50)26(38-34(21)54-70-58-38)46-64-18(12-41(6,7)66-46)9-10-42(8)15-61-44(62-16-42)24-28(48)20-19(32-36(24)56-68-52-32)27(47)23(35-31(20)51-67-55-35)43-59-13-39(2,3)14-60-43/h17-18H,9-16H2,1-8H3.

What are the key properties of 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole has a molecular weight of 1034.35 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-[2-[2-[4,9-difluoro-5-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]-6,6-dimethyl-1,3,2-dioxaborinan-4-yl]ethyl]-5-methyl-1,3,2-dioxaborinan-2-yl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4,9-difluoro-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole is sourced from PubChem (CID 149056966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).