4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane

C88H101B8BrF21IN14O21Sn2 — CID 157249971

About 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane

4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane (PubChem CID 157249971) has the molecular formula C88H101B8BrF21IN14O21Sn2 and a molecular weight of 2620.54 g/mol. Its IUPAC name is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane.

Molecular Properties

• Compound Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane
• PubChem CID: 157249971
• Molecular Formula: C88H101B8BrF21IN14O21Sn2
• Molecular Weight: 2620.54 g/mol
• Exact Mass: 2622.39
• IUPAC Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane
• SMILES: CC1(C)OB(c2cc(C(F)(F)F)c(B3OC(C)(C)C(C)(C)O3)c3nonc23)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)cc(C)c2nonc12.COB(OC)c1c(C(F)(F)F)cc(B(C)C)c2nonc12.Cc1cc(C(F)(F)F)c([Sn](C)(C)C)c2nonc12.FC(F)(F)c1cc(B2OCCCO2)c2nonc2c1B1OCCCO1.FC(F)(F)c1cc(Br)c2nonc2c1I.OB(O)c1cc(C(F)(F)F)c(B(O)O)c2nonc12
• InChI: InChI=1S/C19H25B2F3N2O5.C13H13B2F3N2O5.C11H13B2F3N2O3.2C8H4F3N2O.C7H5B2F3N2O5.C7HBrF3IN2O.3C4H9.3CH3.2Sn/c1-15(2)16(3,4)28-20(27-15)11-9-10(19(22,23)24)12(14-13(11)25-31-26-14)21-29-17(5,6)18(7,8)30-21;16-13(17,18)8-7-9(14-21-3-1-4-22-14)11-12(20-25-19-11)10(8)15-23-5-2-6-24-15;1-12(2)7-5-6(11(14,15)16)8(13(19-3)20-4)10-9(7)17-21-18-10;2*1-4-2-5(8(9,10)11)3-6-7(4)13-14-12-6;10-7(11,12)2-1-3(8(15)16)5-6(14-19-13-5)4(2)9(17)18;8-3-1-2(7(9,10)11)4(12)6-5(3)13-15-14-6;3*1-3-4-2;;;;;/h9H,1-8H3;7H,1-6H2;5H,1-4H3;2*2H,1H3;1,15-18H;1H;3*1,3-4H2,2H3;3*1H3
• InChIKey: AWFNHKLDULHVSR-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 445.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2620.54
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane?

The IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane (CID 157249971) is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane.

What is the SMILES notation for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane?

The canonical SMILES for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane is CC1(C)OB(c2cc(C(F)(F)F)c(B3OC(C)(C)C(C)(C)O3)c3nonc23)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)cc(C)c2nonc12.COB(OC)c1c(C(F)(F)F)cc(B(C)C)c2nonc12.Cc1cc(C(F)(F)F)c([Sn](C)(C)C)c2nonc12.FC(F)(F)c1cc(B2OCCCO2)c2nonc2c1B1OCCCO1.FC(F)(F)c1cc(Br)c2nonc2c1I.OB(O)c1cc(C(F)(F)F)c(B(O)O)c2nonc12.

What is the InChIKey of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane?

The InChIKey is AWFNHKLDULHVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25B2F3N2O5.C13H13B2F3N2O5.C11H13B2F3N2O3.2C8H4F3N2O.C7H5B2F3N2O5.C7HBrF3IN2O.3C4H9.3CH3.2Sn/c1-15(2)16(3,4)28-20(27-15)11-9-10(19(22,23)24)12(14-13(11)25-31-26-14)21-29-17(5,6)18(7,8)30-21;16-13(17,18)8-7-9(14-21-3-1-4-22-14)11-12(20-25-19-11)10(8)15-23-5-2-6-24-15;1-12(2)7-5-6(11(14,15)16)8(13(19-3)20-4)10-9(7)17-21-18-10;2*1-4-2-5(8(9,10)11)3-6-7(4)13-14-12-6;10-7(11,12)2-1-3(8(15)16)5-6(14-19-13-5)4(2)9(17)18;8-3-1-2(7(9,10)11)4(12)6-5(3)13-15-14-6;3*1-3-4-2;;;;;/h9H,1-8H3;7H,1-6H2;5H,1-4H3;2*2H,1H3;1,15-18H;1H;3*1,3-4H2,2H3;3*1H3;;.

What are the key properties of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane?

4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane has a molecular weight of 2620.54 g/mol, XLogP of 15.45, 21 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-borono-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid;7-bromo-4-iodo-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane is sourced from PubChem (CID 157249971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).