8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C27H25BFNO2 — CID 162398674

IUPAC8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C27H25BFNO2/c1-26(2)27(3,4)32-28(31-26)23-16-21(18-10-6-5-7-11-18)24(29)17-22(23)20-14-8-12-19-13-9-15-30-25(19)20/h5-17H,1-4H3
InChIKeySSKZJEXXMZFUKX-UHFFFAOYSA-N
MW425.31 g/mol
LogP6.01
Rot. Bonds3

About 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 162398674) has the molecular formula C27H25BFNO2 and a molecular weight of 425.31 g/mol. Its IUPAC name is 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID162398674
Molecular FormulaC27H25BFNO2
Molecular Weight425.31 g/mol
Exact Mass425.20
IUPAC Name8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C27H25BFNO2/c1-26(2)27(3,4)32-28(31-26)23-16-21(18-10-6-5-7-11-18)24(29)17-22(23)20-14-8-12-19-13-9-15-30-25(19)20/h5-17H,1-4H3
InChIKeySSKZJEXXMZFUKX-UHFFFAOYSA-N
XLogP6.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline with MolForge

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Related Compounds

Naphtho[2,3-h]quinoline
CID 6774
2-[(Z)-(1-ethyl-7-methylquinolin-4(1H)-ylidene)methyl]-1-methylquinolinium
CID 16193144
4-Azachrysene
CID 9174
4-[2-(2-Fluorophenyl)ethenyl]-1-methylquinolin-1-ium
CID 753601
4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolinium
CID 753602
2-Methyl-4-[3-(1-methylindol-3-yl)phenyl]quinoline
CID 162676931
1-Ethyl-4-{[(4E)-1-ethyl-1,4-dihydroquinolin-4-ylidene]methyl}quinolin-1-ium
CID 6033200
(2Z)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 25113352
N,N-Dimethyl-4-(2-(6-methyl-4-quinolinyl)vinyl)aniline
CID 5930312
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 10848590
5-Fluoro-8-methylquinoline
CID 12182076
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16217784

Frequently Asked Questions

What is the IUPAC name of 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 162398674) is 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2cc(-c3ccccc3)c(F)cc2-c2cccc3cccnc23)OC1(C)C.
What is the InChIKey of 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is SSKZJEXXMZFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFNO2/c1-26(2)27(3,4)32-28(31-26)23-16-21(18-10-6-5-7-11-18)24(29)17-22(23)20-14-8-12-19-13-9-15-30-25(19)20/h5-17H,1-4H3.
What are the key properties of 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 425.31 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 162398674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).