(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline

C38H40BClN2O2 — CID 158715608

IUPAC(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline
SMILESCCC(C)c1ccc(-c2nccc3ccccc23)cc1.CCC(C)c1ccc(B(O)O)cc1.Clc1nccc2ccccc12
InChIInChI=1S/C19H19N.C10H15BO2.C9H6ClN/c1-3-14(2)15-8-10-17(11-9-15)19-18-7-5-4-6-16(18)12-13-20-19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;10-9-8-4-2-1-3-7(8)5-6-11-9/h4-14H,3H2,1-2H3;4-8,12-13H,3H2,1-2H3;1-6H
InChIKeyIJGQCHGYCZXUSY-UHFFFAOYSA-N
MW603.02 g/mol
LogP9.18
Rot. Bonds6

About (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline

(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline (PubChem CID 158715608) has the molecular formula C38H40BClN2O2 and a molecular weight of 603.02 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline
PubChem CID158715608
Molecular FormulaC38H40BClN2O2
Molecular Weight603.02 g/mol
Exact Mass602.29
IUPAC Name(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline
SMILESCCC(C)c1ccc(-c2nccc3ccccc23)cc1.CCC(C)c1ccc(B(O)O)cc1.Clc1nccc2ccccc12
InChIInChI=1S/C19H19N.C10H15BO2.C9H6ClN/c1-3-14(2)15-8-10-17(11-9-15)19-18-7-5-4-6-16(18)12-13-20-19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;10-9-8-4-2-1-3-7(8)5-6-11-9/h4-14H,3H2,1-2H3;4-8,12-13H,3H2,1-2H3;1-6H
InChIKeyIJGQCHGYCZXUSY-UHFFFAOYSA-N
XLogP9.18
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 59.18
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'}

Analyze (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-(1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethyl)phenyl)-6-isopropylquinoline
CID 10183196
RSM-932A cation
CID 11239949
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
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845
2-Methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
CID 57401348
2-Methyl-1-[[4-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630696
1-Chloro-3-pyridin-2-yl-isoquinoline
CID 846029
Isoquinoline, reaction products with benzyl chloride and quinoline
CID 155121
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline?
The IUPAC name of (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline (CID 158715608) is (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline.
What is the SMILES notation for (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline?
The canonical SMILES for (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline is CCC(C)c1ccc(-c2nccc3ccccc23)cc1.CCC(C)c1ccc(B(O)O)cc1.Clc1nccc2ccccc12.
What is the InChIKey of (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline?
The InChIKey is IJGQCHGYCZXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N.C10H15BO2.C9H6ClN/c1-3-14(2)15-8-10-17(11-9-15)19-18-7-5-4-6-16(18)12-13-20-19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;10-9-8-4-2-1-3-7(8)5-6-11-9/h4-14H,3H2,1-2H3;4-8,12-13H,3H2,1-2H3;1-6H.
What are the key properties of (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline?
(4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline has a molecular weight of 603.02 g/mol, XLogP of 9.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline is sourced from PubChem (CID 158715608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).