6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C24H24BBrN2O2 — CID 158296469

IUPAC6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESBrc1ccc2cnccc2c1.CC1(C)OB(c2ccc3cnccc3c2)OC1(C)C
InChIInChI=1S/C15H18BNO2.C9H6BrN/c1-14(2)15(3,4)19-16(18-14)13-6-5-12-10-17-8-7-11(12)9-13;10-9-2-1-8-6-11-4-3-7(8)5-9/h5-10H,1-4H3;1-6H
InChIKeyGLYWHWUSLZBEJV-UHFFFAOYSA-N
MW463.18 g/mol
LogP5.53
Rot. Bonds1

About 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 158296469) has the molecular formula C24H24BBrN2O2 and a molecular weight of 463.18 g/mol. Its IUPAC name is 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID158296469
Molecular FormulaC24H24BBrN2O2
Molecular Weight463.18 g/mol
Exact Mass462.11
IUPAC Name6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESBrc1ccc2cnccc2c1.CC1(C)OB(c2ccc3cnccc3c2)OC1(C)C
InChIInChI=1S/C15H18BNO2.C9H6BrN/c1-14(2)15(3,4)19-16(18-14)13-6-5-12-10-17-8-7-11(12)9-13;10-9-2-1-8-6-11-4-3-7(8)5-9/h5-10H,1-4H3;1-6H
InChIKeyGLYWHWUSLZBEJV-UHFFFAOYSA-N
XLogP5.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.18
LogP ≤ 55.53
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

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 79662280
6-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 155822846
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 25104972
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
2,2'-(4,4'-Dibromo-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908936
7-Bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline
CID 171110173
7-Bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline
CID 171112818
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)isoquinoline
CID 66714988
5-Bromo-3-methylisoquinoline;3-methyl-5-prop-2-enylisoquinoline
CID 69652213
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 71307613
5-Bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline
CID 90819617

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 158296469) is 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is Brc1ccc2cnccc2c1.CC1(C)OB(c2ccc3cnccc3c2)OC1(C)C.
What is the InChIKey of 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is GLYWHWUSLZBEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO2.C9H6BrN/c1-14(2)15(3,4)19-16(18-14)13-6-5-12-10-17-8-7-11(12)9-13;10-9-2-1-8-6-11-4-3-7(8)5-9/h5-10H,1-4H3;1-6H.
What are the key properties of 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 463.18 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 158296469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).