3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine

C22H32B2Cl4N2O4 — CID 139125867

IUPAC3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine
SMILESCC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C.CC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C
InChIInChI=1S/2C11H16BCl2NO2/c2*1-10(2)11(3,4)17-12(16-10)15-6-8(13)5-9(14)7-15/h2*6-7H,5H2,1-4H3
InChIKeyJWHSFVIOLIWXAK-UHFFFAOYSA-N
MW551.94 g/mol
LogP6.88
Rot. Bonds2

About 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine

3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine (PubChem CID 139125867) has the molecular formula C22H32B2Cl4N2O4 and a molecular weight of 551.94 g/mol. Its IUPAC name is 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine.

Molecular Properties

Compound Name3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine
PubChem CID139125867
Molecular FormulaC22H32B2Cl4N2O4
Molecular Weight551.94 g/mol
Exact Mass550.13
IUPAC Name3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine
SMILESCC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C.CC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C
InChIInChI=1S/2C11H16BCl2NO2/c2*1-10(2)11(3,4)17-12(16-10)15-6-8(13)5-9(14)7-15/h2*6-7H,5H2,1-4H3
InChIKeyJWHSFVIOLIWXAK-UHFFFAOYSA-N
XLogP6.88
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
CID 154717021
(1R,5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 99868649
trimethyl-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-4-yl]stannane
CID 78224417
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
2-chloro-6-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789447
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-bromo-5-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789422
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide
CID 25000745
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine?
The IUPAC name of 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine (CID 139125867) is 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine.
What is the SMILES notation for 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine?
The canonical SMILES for 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine is CC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C.CC1(C)OB(N2C=C(Cl)CC(Cl)=C2)OC1(C)C.
What is the InChIKey of 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine?
The InChIKey is JWHSFVIOLIWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16BCl2NO2/c2*1-10(2)11(3,4)17-12(16-10)15-6-8(13)5-9(14)7-15/h2*6-7H,5H2,1-4H3.
What are the key properties of 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine?
3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine has a molecular weight of 551.94 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridine is sourced from PubChem (CID 139125867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).