1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline

C31H28BClN2O2 — CID 157148190

IUPAC1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline
SMILESC.Clc1nccc2ccccc12.OB(O)c1ccccc1.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C15H11N.C9H6ClN.C6H7BO2.CH4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-11H;1-6H;1-5,8-9H;1H4
InChIKeyAKYHKQJGVNBMOV-UHFFFAOYSA-N
MW506.84 g/mol
LogP6.79
Rot. Bonds2

About 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline

1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline (PubChem CID 157148190) has the molecular formula C31H28BClN2O2 and a molecular weight of 506.84 g/mol. Its IUPAC name is 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline.

Molecular Properties

Compound Name1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline
PubChem CID157148190
Molecular FormulaC31H28BClN2O2
Molecular Weight506.84 g/mol
Exact Mass506.19
IUPAC Name1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline
SMILESC.Clc1nccc2ccccc12.OB(O)c1ccccc1.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C15H11N.C9H6ClN.C6H7BO2.CH4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-11H;1-6H;1-5,8-9H;1H4
InChIKeyAKYHKQJGVNBMOV-UHFFFAOYSA-N
XLogP6.79
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 56.79
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

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
8-(3-(1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethyl)phenyl)-6-isopropylquinoline
CID 10183196
8-{3-[1-(4-Chloro-phenyl)-2-(1-oxy-pyridin-4-yl)-ethyl]-phenyl}-6-isopropyl-quinoline
CID 10205978
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
Isoquinoline, reaction products with 1-(chloromethyl)naphthalene and quinoline
CID 173140
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
5-(6-Phenanthridin-5-ium-5-ylhexyl)phenanthridin-5-ium dibromide
CID 85914652
6-Chloro-4-phenyl-2-(4-pyridyl)quinoline
CID 628987
(beta-(2-Pyridyl)ethyl)isoquinoline
CID 53260
2-Methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
CID 23630486

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline?
The IUPAC name of 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline (CID 157148190) is 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline.
What is the SMILES notation for 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline?
The canonical SMILES for 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline is C.Clc1nccc2ccccc12.OB(O)c1ccccc1.c1ccc(-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline?
The InChIKey is AKYHKQJGVNBMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.C9H6ClN.C6H7BO2.CH4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-11H;1-6H;1-5,8-9H;1H4.
What are the key properties of 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline?
1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline has a molecular weight of 506.84 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline is sourced from PubChem (CID 157148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).