2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C80H92B5NO11S3 — CID 158735035

About 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 158735035) has the molecular formula C80H92B5NO11S3 and a molecular weight of 1393.87 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 158735035
• Molecular Formula: C80H92B5NO11S3
• Molecular Weight: 1393.87 g/mol
• Exact Mass: 1393.63
• IUPAC Name: 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2ccccc23)OC1(C)C.CC1(C)OB(c2cccc3c2sc2ccccc23)OC1(C)C.CC1(C)OB(c2cccc3sc4ccccc4c23)OC1(C)C.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/3C18H19BO2S.C13H16BNO2.C13H19BO3/c1-17(2)18(3,4)21-19(20-17)14-10-7-9-13-12-8-5-6-11-15(12)22-16(13)14;1-17(2)18(3,4)21-19(20-17)13-9-7-11-15-16(13)12-8-5-6-10-14(12)22-15;1-17(2)18(3,4)21-19(20-17)12-9-10-14-13-7-5-6-8-15(13)22-16(14)11-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h3*5-11H,1-4H3;5-8H,1-4H3;6-9H,1-5H3
• InChIKey: ILOOKGGQZXXAGI-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 125.32 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.87
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 158735035) is 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2ccccc23)OC1(C)C.CC1(C)OB(c2cccc3c2sc2ccccc23)OC1(C)C.CC1(C)OB(c2cccc3sc4ccccc4c23)OC1(C)C.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is ILOOKGGQZXXAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H19BO2S.C13H16BNO2.C13H19BO3/c1-17(2)18(3,4)21-19(20-17)14-10-7-9-13-12-8-5-6-11-15(12)22-16(13)14;1-17(2)18(3,4)21-19(20-17)13-9-7-11-15-16(13)12-8-5-6-10-14(12)22-15;1-17(2)18(3,4)21-19(20-17)12-9-10-14-13-7-5-6-8-15(13)22-16(14)11-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h3*5-11H,1-4H3;5-8H,1-4H3;6-9H,1-5H3.

What are the key properties of 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1393.87 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 158735035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).