4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline

C23H26BNO — CID 68829390

IUPAC4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline
SMILESCc1cc(-c2ccccc2)nc2cc(B3CC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C23H26BNO/c1-16-13-20(17-9-7-6-8-10-17)25-21-14-18(11-12-19(16)21)24-15-22(2,3)23(4,5)26-24/h6-14H,15H2,1-5H3
InChIKeyWAPQMMKLIHGLQF-UHFFFAOYSA-N
MW343.28 g/mol
LogP5.24
Rot. Bonds2

About 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline

4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline (PubChem CID 68829390) has the molecular formula C23H26BNO and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline
PubChem CID68829390
Molecular FormulaC23H26BNO
Molecular Weight343.28 g/mol
Exact Mass343.21
IUPAC Name4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline
SMILESCc1cc(-c2ccccc2)nc2cc(B3CC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C23H26BNO/c1-16-13-20(17-9-7-6-8-10-17)25-21-14-18(11-12-19(16)21)24-15-22(2,3)23(4,5)26-24/h6-14H,15H2,1-5H3
InChIKeyWAPQMMKLIHGLQF-UHFFFAOYSA-N
XLogP5.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline?
The IUPAC name of 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline (CID 68829390) is 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline.
What is the SMILES notation for 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline?
The canonical SMILES for 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline is Cc1cc(-c2ccccc2)nc2cc(B3CC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline?
The InChIKey is WAPQMMKLIHGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BNO/c1-16-13-20(17-9-7-6-8-10-17)25-21-14-18(11-12-19(16)21)24-15-22(2,3)23(4,5)26-24/h6-14H,15H2,1-5H3.
What are the key properties of 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline?
4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline has a molecular weight of 343.28 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-7-(4,4,5,5-tetramethyloxaborolan-2-yl)quinoline is sourced from PubChem (CID 68829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).