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

C79H105B6F15N10O15Sn2 — CID 160703766

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

4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane (PubChem CID 160703766) has the molecular formula C79H105B6F15N10O15Sn2 and a molecular weight of 2022.03 g/mol. Its IUPAC name is 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane.

Molecular Properties

• Compound Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane
• PubChem CID: 160703766
• Molecular Formula: C79H105B6F15N10O15Sn2
• Molecular Weight: 2022.03 g/mol
• Exact Mass: 2024.61
• IUPAC Name: 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)c(C)c(C)c2nonc12.COB(OC)c1c(C(F)(F)F)c(C)c(B(C)C)c2nonc12.Cc1c(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c2nonc2c1B1OC(C)(C)C(C)(C)O1.Cc1c(C(F)(F)F)c(B2OCCCO2)c2nonc2c1B1OCCCO1.Cc1c(C(F)(F)F)c([Sn](C)(C)C)c2nonc2c1C
• InChI: InChI=1S/C20H27B2F3N2O5.C14H15B2F3N2O5.C12H15B2F3N2O3.2C9H6F3N2O.3C4H9.3CH3.2Sn/c1-10-11(20(23,24)25)13(22-30-18(6,7)19(8,9)31-22)15-14(26-32-27-15)12(10)21-28-16(2,3)17(4,5)29-21;1-8-9(14(17,18)19)11(16-24-6-3-7-25-16)13-12(20-26-21-13)10(8)15-22-4-2-5-23-15;1-6-7(12(15,16)17)9(14(20-4)21-5)11-10(18-22-19-11)8(6)13(2)3;2*1-4-5(2)8-7(13-15-14-8)3-6(4)9(10,11)12;3*1-3-4-2;;;;;/h1-9H3;2-7H2,1H3;1-5H3;2*1-2H3;3*1,3-4H2,2H3;3*1H3
• InChIKey: RQYJUEKHICFGJS-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 286.90 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.03
LogP ≤ 5	15.78
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)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane?

The IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane (CID 160703766) is 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane.

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

The canonical SMILES for 4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)c(C)c(C)c2nonc12.COB(OC)c1c(C(F)(F)F)c(C)c(B(C)C)c2nonc12.Cc1c(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c2nonc2c1B1OC(C)(C)C(C)(C)O1.Cc1c(C(F)(F)F)c(B2OCCCO2)c2nonc2c1B1OCCCO1.Cc1c(C(F)(F)F)c([Sn](C)(C)C)c2nonc2c1C.

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

The InChIKey is RQYJUEKHICFGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27B2F3N2O5.C14H15B2F3N2O5.C12H15B2F3N2O3.2C9H6F3N2O.3C4H9.3CH3.2Sn/c1-10-11(20(23,24)25)13(22-30-18(6,7)19(8,9)31-22)15-14(26-32-27-15)12(10)21-28-16(2,3)17(4,5)29-21;1-8-9(14(17,18)19)11(16-24-6-3-7-25-16)13-12(20-26-21-13)10(8)15-22-4-2-5-23-15;1-6-7(12(15,16)17)9(14(20-4)21-5)11-10(18-22-19-11)8(6)13(2)3;2*1-4-5(2)8-7(13-15-14-8)3-6(4)9(10,11)12;3*1-3-4-2;;;;;/h1-9H3;2-7H2,1H3;1-5H3;2*1-2H3;3*1,3-4H2,2H3;3*1H3;;.

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

4,7-bis(1,3,2-dioxaborinan-2-yl)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane has a molecular weight of 2022.03 g/mol, XLogP of 15.78, 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)-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazole;[4-dimethoxyboranyl-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]-dimethylborane;[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane;6-methyl-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzoxadiazole;tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]stannane is sourced from PubChem (CID 160703766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).