pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole

C22H27BN2O2 — CID 157407831

IUPACpyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
SMILESCC1(C)OB(c2ccc(Cn3cccc3)cc2)OC1(C)C.c1ccncc1
InChIInChI=1S/C17H22BNO2.C5H5N/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;1-2-4-6-5-3-1/h5-12H,13H2,1-4H3;1-5H
InChIKeyBNXWTOKSIKPLKD-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.92
Rot. Bonds3

About pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole

pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole (PubChem CID 157407831) has the molecular formula C22H27BN2O2 and a molecular weight of 362.28 g/mol. Its IUPAC name is pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole.

Molecular Properties

Compound Namepyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
PubChem CID157407831
Molecular FormulaC22H27BN2O2
Molecular Weight362.28 g/mol
Exact Mass362.22
IUPAC Namepyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
SMILESCC1(C)OB(c2ccc(Cn3cccc3)cc2)OC1(C)C.c1ccncc1
InChIInChI=1S/C17H22BNO2.C5H5N/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;1-2-4-6-5-3-1/h5-12H,13H2,1-4H3;1-5H
InChIKeyBNXWTOKSIKPLKD-UHFFFAOYSA-N
XLogP3.92
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
CID 144748134
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
CID 178071001
CID 178071001

Frequently Asked Questions

What is the IUPAC name of pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole?
The IUPAC name of pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole (CID 157407831) is pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole.
What is the SMILES notation for pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole?
The canonical SMILES for pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole is CC1(C)OB(c2ccc(Cn3cccc3)cc2)OC1(C)C.c1ccncc1.
What is the InChIKey of pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole?
The InChIKey is BNXWTOKSIKPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO2.C5H5N/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;1-2-4-6-5-3-1/h5-12H,13H2,1-4H3;1-5H.
What are the key properties of pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole?
pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole has a molecular weight of 362.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole is sourced from PubChem (CID 157407831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).