6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C46H50BClN2O2 — CID 163779493

IUPAC6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1.Cc1cc(C)cc(-c2nccc3cc(Cl)ccc23)c1
InChIInChI=1S/C20H19N.C17H14ClN.C9H17BO2/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;1-7(2)10-11-8(3,4)9(5,6)12-10/h5-12H,1H2,2-4H3;3-10H,1-2H3;1H2,2-6H3
InChIKeyMNKWTDFGVKMBKU-UHFFFAOYSA-N
MW709.18 g/mol
LogP12.92
Rot. Bonds4

About 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 163779493) has the molecular formula C46H50BClN2O2 and a molecular weight of 709.18 g/mol. Its IUPAC name is 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID163779493
Molecular FormulaC46H50BClN2O2
Molecular Weight709.18 g/mol
Exact Mass708.37
IUPAC Name6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1.Cc1cc(C)cc(-c2nccc3cc(Cl)ccc23)c1
InChIInChI=1S/C20H19N.C17H14ClN.C9H17BO2/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;1-7(2)10-11-8(3,4)9(5,6)12-10/h5-12H,1H2,2-4H3;3-10H,1-2H3;1H2,2-6H3
InChIKeyMNKWTDFGVKMBKU-UHFFFAOYSA-N
XLogP12.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.18
LogP ≤ 512.92
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

7-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline
CID 90094638
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
5-(4-Fluorophenyl)-2-[4-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4-methylpyridine
CID 141674046
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
CID 157205212
2-Chloro-5-(trifluoromethyl)pyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine
CID 161677181
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
CID 164958549
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 167196599
2-(4-Tert-butylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-tert-butylnaphthalen-2-yl)-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine
CID 167589787
Bromozinc(1+);8-chloro-4-(3,5-dimethylphenyl)benzo[f]isoquinoline;4-(3,5-dimethylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;methane;1,1,1-trifluoro-2-methanidyl-2-methylpropane
CID 168397392
1-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline
CID 101547934
1-[4-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline
CID 102495452
6-Chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 132538371

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 163779493) is 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1.Cc1cc(C)cc(-c2nccc3cc(Cl)ccc23)c1.
What is the InChIKey of 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is MNKWTDFGVKMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N.C17H14ClN.C9H17BO2/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-11-7-12(2)9-14(8-11)17-16-4-3-15(18)10-13(16)5-6-19-17;1-7(2)10-11-8(3,4)9(5,6)12-10/h5-12H,1H2,2-4H3;3-10H,1-2H3;1H2,2-6H3.
What are the key properties of 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 709.18 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3,5-dimethylphenyl)isoquinoline;1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 163779493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).