5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C40H40BClN2O2 — CID 158560718

IUPAC5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc(C)cc(-c2ccc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)c1.Cc1cc(C)cc(-c2ccc3c(Cl)cccc3n2)c1
InChIInChI=1S/C23H26BNO2.C17H14ClN/c1-15-12-16(2)14-17(13-15)20-11-10-18-19(8-7-9-21(18)25-20)24-26-22(3,4)23(5,6)27-24;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16/h7-14H,1-6H3;3-10H,1-2H3
InChIKeyHQVUKFCIESFBOT-UHFFFAOYSA-N
MW627.04 g/mol
LogP9.99
Rot. Bonds3

About 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158560718) has the molecular formula C40H40BClN2O2 and a molecular weight of 627.04 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID158560718
Molecular FormulaC40H40BClN2O2
Molecular Weight627.04 g/mol
Exact Mass626.29
IUPAC Name5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc(C)cc(-c2ccc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)c1.Cc1cc(C)cc(-c2ccc3c(Cl)cccc3n2)c1
InChIInChI=1S/C23H26BNO2.C17H14ClN/c1-15-12-16(2)14-17(13-15)20-11-10-18-19(8-7-9-21(18)25-20)24-26-22(3,4)23(5,6)27-24;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16/h7-14H,1-6H3;3-10H,1-2H3
InChIKeyHQVUKFCIESFBOT-UHFFFAOYSA-N
XLogP9.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 59.99
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

Bis(2-chloro-4-methyl-6-quinolyl)methane
CID 268954
2-Chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 142510515
4-Chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158508972
5-Chloro-2-(9,9-difluoro-3,6-dimethylfluoren-1-yl)quinoline;2,5-dichloroquinoline;2-(9,9-difluoro-3,6-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160357001
7-(2-Chlorophenyl)-2,6,9-trimethylquinolino[4,3-b]quinoline
CID 90988576
7-Chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 102205520
4-Chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 102529709
CID 139244876
CID 139244876
CID 139244880
CID 139244880
1,8-Dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine
CID 139244885
2-[1-(3-Chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline
CID 155934374
2-Chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
CID 171109692

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158560718) is 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1cc(C)cc(-c2ccc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)c1.Cc1cc(C)cc(-c2ccc3c(Cl)cccc3n2)c1.
What is the InChIKey of 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is HQVUKFCIESFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BNO2.C17H14ClN/c1-15-12-16(2)14-17(13-15)20-11-10-18-19(8-7-9-21(18)25-20)24-26-22(3,4)23(5,6)27-24;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16/h7-14H,1-6H3;3-10H,1-2H3.
What are the key properties of 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 627.04 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158560718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).