(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline

C30H22BBr2ClN2O2 — CID 157406022

IUPAC(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline
SMILESBrc1ccccc1-c1nccc2ccccc12.Clc1nccc2ccccc12.OB(O)c1ccccc1Br
InChIInChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-6H;1-4,9-10H
InChIKeyBNSKWVONQDFOAB-UHFFFAOYSA-N
MW648.59 g/mol
LogP7.68
Rot. Bonds2

About (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline

(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline (PubChem CID 157406022) has the molecular formula C30H22BBr2ClN2O2 and a molecular weight of 648.59 g/mol. Its IUPAC name is (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline.

Molecular Properties

Compound Name(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline
PubChem CID157406022
Molecular FormulaC30H22BBr2ClN2O2
Molecular Weight648.59 g/mol
Exact Mass645.98
IUPAC Name(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline
SMILESBrc1ccccc1-c1nccc2ccccc12.Clc1nccc2ccccc12.OB(O)c1ccccc1Br
InChIInChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-6H;1-4,9-10H
InChIKeyBNSKWVONQDFOAB-UHFFFAOYSA-N
XLogP7.68
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.59
LogP ≤ 57.68
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

3-(4-Bromophenyl)-1-(4-chlorophenyl)-4,7-phenanthroline
CID 85551937
1-(4-Bromophenyl)-3-(4-chlorophenyl)-4,7-phenanthroline
CID 129739928
(4-Bromophenyl)boronic acid;4,7-phenanthroline
CID 139147530
1,4-Dibromoisoquinoline;1,4-dichloroisoquinoline
CID 18931878
4-Bromo-1-[(3-chlorophenyl)methyl]isoquinoline
CID 57471619
2,3-Bis(5-bromonaphthalen-1-yl)-6-pyridin-2-ylpyridine
CID 57958580
[3,5-Di(isoquinolin-1-yl)phenyl]boronic acid
CID 58881232
8-Bromo-1-isoquinolin-8-ylisoquinoline
CID 67483045
5-Bromo-3-methylisoquinoline;3-methyl-5-prop-2-enylisoquinoline
CID 69652213
3-Bromoquinoline;quinolin-3-ylboronic acid
CID 69830783
6-Bromo-2-chloro-3-(2-(5-cyclohexenylpyridin-3-yl)vinyl)quinoline
CID 86675780
3-(2-(5-Bromopyridin-3-yl)prop-1-enyl)-2-chloro-6-o-tolylquinoline
CID 86675789

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline?
The IUPAC name of (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline (CID 157406022) is (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline.
What is the SMILES notation for (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline?
The canonical SMILES for (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline is Brc1ccccc1-c1nccc2ccccc12.Clc1nccc2ccccc12.OB(O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline?
The InChIKey is BNSKWVONQDFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-6H;1-4,9-10H.
What are the key properties of (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline?
(2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline has a molecular weight of 648.59 g/mol, XLogP of 7.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline is sourced from PubChem (CID 157406022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).