2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine

C20H26BNO2 — CID 170992881

IUPAC2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine
SMILESCc1ccnc(-c2cc(C)c(B3OC(C)(C)C(C)(C)O3)cc2C)c1
InChIInChI=1S/C20H26BNO2/c1-13-8-9-22-18(10-13)16-11-15(3)17(12-14(16)2)21-23-19(4,5)20(6,7)24-21/h8-12H,1-7H3
InChIKeyACARKTVNOAQEKS-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.97
Rot. Bonds2

About 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine

2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine (PubChem CID 170992881) has the molecular formula C20H26BNO2 and a molecular weight of 323.25 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine
PubChem CID170992881
Molecular FormulaC20H26BNO2
Molecular Weight323.25 g/mol
Exact Mass323.21
IUPAC Name2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine
SMILESCc1ccnc(-c2cc(C)c(B3OC(C)(C)C(C)(C)O3)cc2C)c1
InChIInChI=1S/C20H26BNO2/c1-13-8-9-22-18(10-13)16-11-15(3)17(12-14(16)2)21-23-19(4,5)20(6,7)24-21/h8-12H,1-7H3
InChIKeyACARKTVNOAQEKS-UHFFFAOYSA-N
XLogP3.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine?
The IUPAC name of 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine (CID 170992881) is 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine.
What is the SMILES notation for 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine?
The canonical SMILES for 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine is Cc1ccnc(-c2cc(C)c(B3OC(C)(C)C(C)(C)O3)cc2C)c1.
What is the InChIKey of 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine?
The InChIKey is ACARKTVNOAQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO2/c1-13-8-9-22-18(10-13)16-11-15(3)17(12-14(16)2)21-23-19(4,5)20(6,7)24-21/h8-12H,1-7H3.
What are the key properties of 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine?
2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine has a molecular weight of 323.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine is sourced from PubChem (CID 170992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).