2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline

C36H36BClN2O2 — CID 159270306

IUPAC2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline
SMILESCc1cc(C)cc(-c2cc(C)c3ccccc3n2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H17N.C10H8ClN.C8H11BO2/c1-12-8-13(2)10-15(9-12)18-11-14(3)16-6-4-5-7-17(16)19-18;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-6-3-7(2)5-8(4-6)9(10)11/h4-11H,1-3H3;2-6H,1H3;3-5,10-11H,1-2H3
InChIKeyKXPYSCODTKJMKI-UHFFFAOYSA-N
MW574.96 g/mol
LogP8.01
Rot. Bonds2

About 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline

2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline (PubChem CID 159270306) has the molecular formula C36H36BClN2O2 and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline.

Molecular Properties

Compound Name2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline
PubChem CID159270306
Molecular FormulaC36H36BClN2O2
Molecular Weight574.96 g/mol
Exact Mass574.26
IUPAC Name2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline
SMILESCc1cc(C)cc(-c2cc(C)c3ccccc3n2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H17N.C10H8ClN.C8H11BO2/c1-12-8-13(2)10-15(9-12)18-11-14(3)16-6-4-5-7-17(16)19-18;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-6-3-7(2)5-8(4-6)9(10)11/h4-11H,1-3H3;2-6H,1H3;3-5,10-11H,1-2H3
InChIKeyKXPYSCODTKJMKI-UHFFFAOYSA-N
XLogP8.01
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodophenyl)-4-methylquinoline
CID 8966469
4-methyl-2-[4-(trifluoromethyl)phenyl]quinoline
CID 59274673
2-(3,4-dimethylphenyl)-4-methylquinoline;hydrochloride
CID 47104793
2-(3,5-dimethylphenyl)-4-tetraphenylen-2-ylquinoline
CID 164939626
2-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]-4-methylquinoline
CID 114754588
2-(3,5-dimethylphenyl)-4-(2-fluoro-2-methylpropyl)quinoline
CID 164787331
2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-4-methylquinoline
CID 114754592
2-(3,5-dimethylphenyl)-4,5-dimethylquinoline
CID 59348519
4-methyl-6-(4-methylquinolin-2-yl)-1,3,5-triazin-2-amine
CID 114755546
4-(1-bicyclo[2.2.2]octanyl)-2-(3,5-dimethylphenyl)quinoline
CID 156655138
6-(3,5-dimethylphenyl)phenanthridine
CID 122398560
2-(3,5-dimethylphenyl)-7-methoxy-4-methylquinoline
CID 58871373

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline?
The IUPAC name of 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline (CID 159270306) is 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline.
What is the SMILES notation for 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline?
The canonical SMILES for 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline is Cc1cc(C)cc(-c2cc(C)c3ccccc3n2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline?
The InChIKey is KXPYSCODTKJMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C10H8ClN.C8H11BO2/c1-12-8-13(2)10-15(9-12)18-11-14(3)16-6-4-5-7-17(16)19-18;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-6-3-7(2)5-8(4-6)9(10)11/h4-11H,1-3H3;2-6H,1H3;3-5,10-11H,1-2H3.
What are the key properties of 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline?
2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline has a molecular weight of 574.96 g/mol, XLogP of 8.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline is sourced from PubChem (CID 159270306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).