2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine

C26H29BN2O2 — CID 164671098

IUPAC2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine
SMILESC=CCCc1cccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cn2)n1
InChIInChI=1S/C26H29BN2O2/c1-6-7-9-22-10-8-11-24(29-22)23-17-14-20(18-28-23)19-12-15-21(16-13-19)27-30-25(2,3)26(4,5)31-27/h6,8,10-18H,1,7,9H2,2-5H3
InChIKeyNAOOEYNXOXTROF-UHFFFAOYSA-N
MW412.34 g/mol
LogP5.23
Rot. Bonds6

About 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine

2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine (PubChem CID 164671098) has the molecular formula C26H29BN2O2 and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine
PubChem CID164671098
Molecular FormulaC26H29BN2O2
Molecular Weight412.34 g/mol
Exact Mass412.23
IUPAC Name2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine
SMILESC=CCCc1cccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cn2)n1
InChIInChI=1S/C26H29BN2O2/c1-6-7-9-22-10-8-11-24(29-22)23-17-14-20(18-28-23)19-12-15-21(16-13-19)27-30-25(2,3)26(4,5)31-27/h6,8,10-18H,1,7,9H2,2-5H3
InChIKeyNAOOEYNXOXTROF-UHFFFAOYSA-N
XLogP5.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Azatadine
CID 19861
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
2,5-Dipyridin-2-ylpyridine
CID 4580671
4,4'-Di-tert-butyl-2,2'-bipyridyl
CID 4249187
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
5-Methyl-2,2'-bipyridine
CID 11073848
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
4-Benzyl-1-pyridin-2-ylmethyl-pyridinium
CID 16682375
2-Phenyl-5-(pyridin-4-ylmethyl)pyridine
CID 57330009
2-Phenyl-5-(pyridin-3-ylmethyl)pyridine
CID 57330010

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine (CID 164671098) is 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine is C=CCCc1cccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cn2)n1.
What is the InChIKey of 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine?
The InChIKey is NAOOEYNXOXTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O2/c1-6-7-9-22-10-8-11-24(29-22)23-17-14-20(18-28-23)19-12-15-21(16-13-19)27-30-25(2,3)26(4,5)31-27/h6,8,10-18H,1,7,9H2,2-5H3.
What are the key properties of 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine?
2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine has a molecular weight of 412.34 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 164671098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).