4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane

C69H90B6F10N10O15Sn2 — CID 158242604

About 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane

4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane (PubChem CID 158242604) has the molecular formula C69H90B6F10N10O15Sn2 and a molecular weight of 1791.81 g/mol. Its IUPAC name is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane.

Molecular Properties

• Compound Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane
• PubChem CID: 158242604
• Molecular Formula: C69H90B6F10N10O15Sn2
• Molecular Weight: 1791.81 g/mol
• Exact Mass: 1794.50
• IUPAC Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane
• SMILES: CC1(C)OB(c2c(F)c(F)c(B3OC(C)(C)C(C)(C)O3)c3nonc23)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1c(F)c(F)c(C)c2nonc12.COB(OC)c1c(F)c(F)c(B(C)C)c2nonc12.Cc1c(F)c(F)c([Sn](C)(C)C)c2nonc12.Fc1c(F)c(B2OCCCO2)c2nonc2c1B1OCCCO1
• InChI: InChI=1S/C18H24B2F2N2O5.C12H12B2F2N2O5.C10H12B2F2N2O3.2C7H3F2N2O.3C4H9.3CH3.2Sn/c1-15(2)16(3,4)26-19(25-15)9-11(21)12(22)10(14-13(9)23-29-24-14)20-27-17(5,6)18(7,8)28-20;15-9-7(13-19-3-1-4-20-13)11-12(18-23-17-11)8(10(9)16)14-21-5-2-6-22-14;1-11(2)5-7(13)8(14)6(12(17-3)18-4)10-9(5)15-19-16-10;2*1-3-6(9)4(8)2-5-7(3)11-12-10-5;3*1-3-4-2;;;;;/h1-8H3;1-6H2;1-4H3;2*1H3;3*1,3-4H2,2H3;3*1H3
• InChIKey: GFSPCNIGGQVLKB-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 286.90 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.81
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane?

The IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane (CID 158242604) is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane.

What is the SMILES notation for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane?

The canonical SMILES for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane is CC1(C)OB(c2c(F)c(F)c(B3OC(C)(C)C(C)(C)O3)c3nonc23)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1c(F)c(F)c(C)c2nonc12.COB(OC)c1c(F)c(F)c(B(C)C)c2nonc12.Cc1c(F)c(F)c([Sn](C)(C)C)c2nonc12.Fc1c(F)c(B2OCCCO2)c2nonc2c1B1OCCCO1.

What is the InChIKey of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane?

The InChIKey is GFSPCNIGGQVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24B2F2N2O5.C12H12B2F2N2O5.C10H12B2F2N2O3.2C7H3F2N2O.3C4H9.3CH3.2Sn/c1-15(2)16(3,4)26-19(25-15)9-11(21)12(22)10(14-13(9)23-29-24-14)20-27-17(5,6)18(7,8)28-20;15-9-7(13-19-3-1-4-20-13)11-12(18-23-17-11)8(10(9)16)14-21-5-2-6-22-14;1-11(2)5-7(13)8(14)6(12(17-3)18-4)10-9(5)15-19-16-10;2*1-3-6(9)4(8)2-5-7(3)11-12-10-5;3*1-3-4-2;;;;;/h1-8H3;1-6H2;1-4H3;2*1H3;3*1,3-4H2,2H3;3*1H3;;.

What are the key properties of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane?

4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane has a molecular weight of 1791.81 g/mol, XLogP of 10.54, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole;5,6-difluoro-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane;(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane;tributyl-(5,6-difluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)stannane is sourced from PubChem (CID 158242604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).