4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline

C39H32BBrN4O2 — CID 157071234

IUPAC4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline
SMILESCc1ccc2cncc(-c3ccc4ccccc4n3)c2c1.Cc1ccc2cncc(B(O)O)c2c1.Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H14N2.C10H10BNO2.C10H8BrN/c1-13-6-7-15-11-20-12-17(16(15)10-13)19-9-8-14-4-2-3-5-18(14)21-19;1-7-2-3-8-5-12-6-10(11(13)14)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-12H,1H3;2-6,13-14H,1H3;2-6H,1H3
InChIKeyACLMTKYSOJDFRZ-UHFFFAOYSA-N
MW679.43 g/mol
LogP8.29
Rot. Bonds2

About 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline

4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline (PubChem CID 157071234) has the molecular formula C39H32BBrN4O2 and a molecular weight of 679.43 g/mol. Its IUPAC name is 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline.

Molecular Properties

Compound Name4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline
PubChem CID157071234
Molecular FormulaC39H32BBrN4O2
Molecular Weight679.43 g/mol
Exact Mass678.18
IUPAC Name4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline
SMILESCc1ccc2cncc(-c3ccc4ccccc4n3)c2c1.Cc1ccc2cncc(B(O)O)c2c1.Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H14N2.C10H10BNO2.C10H8BrN/c1-13-6-7-15-11-20-12-17(16(15)10-13)19-9-8-14-4-2-3-5-18(14)21-19;1-7-2-3-8-5-12-6-10(11(13)14)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-12H,1H3;2-6,13-14H,1H3;2-6H,1H3
InChIKeyACLMTKYSOJDFRZ-UHFFFAOYSA-N
XLogP8.29
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.43
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
13-Methyl-15-pyridin-3-yl-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76311202
1,3,6,8-Tetra(pyrid-2-yl)pyrene
CID 57567902
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
3-(3,5-Dipyridin-3-ylphenyl)-13-(4-fluorocyclohexa-2,4-dien-1-yl)-6-(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134591836
3-(3,5-Dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134591914
3-(3,5-Dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595917
3-(3,5-Dipyridin-2-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595919
3-(3,5-Dipyridin-3-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595971
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
4-Bromo-1-phenylisoquinoline;1-[4-(4-tert-butylphenyl)phenyl]isoquinoline;1-[4-(4-fluorophenyl)phenyl]isoquinoline;4-methyl-1-phenylisoquinoline;1-[4-(4-methylphenyl)phenyl]isoquinoline;1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]isoquinoline;1-(4-phenylphenyl)isoquinoline;1-[4-[4-(trifluoromethyl)phenyl]phenyl]isoquinoline
CID 157571622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline?
The IUPAC name of 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline (CID 157071234) is 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline.
What is the SMILES notation for 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline?
The canonical SMILES for 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline is Cc1ccc2cncc(-c3ccc4ccccc4n3)c2c1.Cc1ccc2cncc(B(O)O)c2c1.Cc1ccc2cncc(Br)c2c1.
What is the InChIKey of 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline?
The InChIKey is ACLMTKYSOJDFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2.C10H10BNO2.C10H8BrN/c1-13-6-7-15-11-20-12-17(16(15)10-13)19-9-8-14-4-2-3-5-18(14)21-19;1-7-2-3-8-5-12-6-10(11(13)14)9(8)4-7;1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-12H,1H3;2-6,13-14H,1H3;2-6H,1H3.
What are the key properties of 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline?
4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline has a molecular weight of 679.43 g/mol, XLogP of 8.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline is sourced from PubChem (CID 157071234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).