5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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

C50H67B3Cl2N4O6 — CID 158238538

About 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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 158238538) has the molecular formula C50H67B3Cl2N4O6 and a molecular weight of 923.45 g/mol. Its IUPAC name is 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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: 158238538
• Molecular Formula: C50H67B3Cl2N4O6
• Molecular Weight: 923.45 g/mol
• Exact Mass: 922.47
• IUPAC Name: 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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)c1ccc(-c2ccc(C(C)(C)C)cn2)nc1.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.N#Cc1cccc(Cl)c1
• InChI: InChI=1S/C18H24N2.C13H15BClNO2.C12H24B2O4.C7H4ClN/c1-17(2,3)13-7-9-15(19-11-13)16-10-8-14(12-20-16)18(4,5)6;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;8-7-3-1-2-6(4-7)5-9/h7-12H,1-6H3;5-7H,1-4H3;1-8H3;1-4H
• InChIKey: GFGNYNODBWDWRD-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 128.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.45
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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 158238538) is 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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)c1ccc(-c2ccc(C(C)(C)C)cn2)nc1.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.N#Cc1cccc(Cl)c1.

What is the InChIKey of 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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 GFGNYNODBWDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.C13H15BClNO2.C12H24B2O4.C7H4ClN/c1-17(2,3)13-7-9-15(19-11-13)16-10-8-14(12-20-16)18(4,5)6;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;8-7-3-1-2-6(4-7)5-9/h7-12H,1-6H3;5-7H,1-4H3;1-8H3;1-4H.

What are the key properties of 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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 923.45 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;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 158238538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).