3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine

C21H34BNO2Se — CID 176911851

IUPAC3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine
SMILESCC1(C)OB(C(CCC[Se]c2cccnc2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H34BNO2Se/c1-20(2)21(3,4)25-22(24-20)19(17-10-6-5-7-11-17)13-9-15-26-18-12-8-14-23-16-18/h8,12,14,16-17,19H,5-7,9-11,13,15H2,1-4H3
InChIKeyYYWDSULLMTYVOD-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.65
Rot. Bonds7

About 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine

3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine (PubChem CID 176911851) has the molecular formula C21H34BNO2Se and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine.

Molecular Properties

Compound Name3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine
PubChem CID176911851
Molecular FormulaC21H34BNO2Se
Molecular Weight422.28 g/mol
Exact Mass423.18
IUPAC Name3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine
SMILESCC1(C)OB(C(CCC[Se]c2cccnc2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H34BNO2Se/c1-20(2)21(3,4)25-22(24-20)19(17-10-6-5-7-11-17)13-9-15-26-18-12-8-14-23-16-18/h8,12,14,16-17,19H,5-7,9-11,13,15H2,1-4H3
InChIKeyYYWDSULLMTYVOD-UHFFFAOYSA-N
XLogP4.65
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine?
The IUPAC name of 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine (CID 176911851) is 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine.
What is the SMILES notation for 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine?
The canonical SMILES for 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine is CC1(C)OB(C(CCC[Se]c2cccnc2)C2CCCCC2)OC1(C)C.
What is the InChIKey of 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine?
The InChIKey is YYWDSULLMTYVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO2Se/c1-20(2)21(3,4)25-22(24-20)19(17-10-6-5-7-11-17)13-9-15-26-18-12-8-14-23-16-18/h8,12,14,16-17,19H,5-7,9-11,13,15H2,1-4H3.
What are the key properties of 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine?
3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine has a molecular weight of 422.28 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]selanylpyridine is sourced from PubChem (CID 176911851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).