5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C67H80B3Cl3N8O6 — CID 159773113

About 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159773113) has the molecular formula C67H80B3Cl3N8O6 and a molecular weight of 1232.22 g/mol. Its IUPAC name is 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159773113
• Molecular Formula: C67H80B3Cl3N8O6
• Molecular Weight: 1232.22 g/mol
• Exact Mass: 1230.55
• IUPAC Name: 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)c1cccnc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)cc(C#N)c2)OC1(C)C.Cc1ccc(C(C)(C)C)cn1.N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1.N#Cc1cccc(Cl)c1
• InChI: InChI=1S/C16H9ClN4.C13H15BClNO2.C12H24B2O4.C10H15N.C9H13N.C7H4ClN/c17-13-6-11(9-18)5-12(7-13)15-8-16(21-10-20-15)14-3-1-2-4-19-14;1-12(2)13(3,4)18-14(17-12)10-5-9(8-16)6-11(15)7-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-5-6-9(7-11-8)10(2,3)4;1-9(2,3)8-5-4-6-10-7-8;8-7-3-1-2-6(4-7)5-9/h1-8,10H;5-7H,1-4H3;1-8H3;5-7H,1-4H3;4-7H,1-3H3;1-4H
• InChIKey: NGJLHOWCBUSREY-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 191.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.22
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159773113) is 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)c1cccnc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)cc(C#N)c2)OC1(C)C.Cc1ccc(C(C)(C)C)cn1.N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1.N#Cc1cccc(Cl)c1.

What is the InChIKey of 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NGJLHOWCBUSREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4.C13H15BClNO2.C12H24B2O4.C10H15N.C9H13N.C7H4ClN/c17-13-6-11(9-18)5-12(7-13)15-8-16(21-10-20-15)14-3-1-2-4-19-14;1-12(2)13(3,4)18-14(17-12)10-5-9(8-16)6-11(15)7-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-5-6-9(7-11-8)10(2,3)4;1-9(2,3)8-5-4-6-10-7-8;8-7-3-1-2-6(4-7)5-9/h1-8,10H;5-7H,1-4H3;1-8H3;5-7H,1-4H3;4-7H,1-3H3;1-4H.

What are the key properties of 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1232.22 g/mol, XLogP of 15.77, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-chlorobenzonitrile;3-chloro-5-(6-pyridin-2-ylpyrimidin-4-yl)benzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159773113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).