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-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

C74H95B6F15N10O15Sn2 — CID 161256717

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-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-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 161256717) has the molecular formula C74H95B6F15N10O15Sn2 and a molecular weight of 1951.89 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-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-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: 161256717
• Molecular Formula: C74H95B6F15N10O15Sn2
• Molecular Weight: 1951.89 g/mol
• Exact Mass: 1954.53
• 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-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
• InChI: InChI=1S/C19H25B2F3N2O5.C13H13B2F3N2O5.C11H13B2F3N2O3.2C8H4F3N2O.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;3*1-3-4-2;;;;;/h9H,1-8H3;7H,1-6H2;5H,1-4H3;2*2H,1H3;3*1,3-4H2,2H3;3*1H3
• InChIKey: VCACPUGEJWEXHR-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 286.90 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.89
LogP ≤ 5	14.24
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-(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-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-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 161256717) 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-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-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-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.

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-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 VCACPUGEJWEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25B2F3N2O5.C13H13B2F3N2O5.C11H13B2F3N2O3.2C8H4F3N2O.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;3*1-3-4-2;;;;;/h9H,1-8H3;7H,1-6H2;5H,1-4H3;2*2H,1H3;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-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-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 1951.89 g/mol, XLogP of 14.24, 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-(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-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 161256717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).