(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline

C30H22BBr2ClN2O2 — CID 157431624

IUPAC(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
SMILESBrc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-3-1-2-5(4-6)7(9)10/h1-10H;1-6H;1-4,9-10H
InChIKeyBQPLAHYOHDXUBQ-UHFFFAOYSA-N
MW648.59 g/mol
LogP7.68
Rot. Bonds2

About (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline

(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline (PubChem CID 157431624) has the molecular formula C30H22BBr2ClN2O2 and a molecular weight of 648.59 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline.

Molecular Properties

Compound Name(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
PubChem CID157431624
Molecular FormulaC30H22BBr2ClN2O2
Molecular Weight648.59 g/mol
Exact Mass645.98
IUPAC Name(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
SMILESBrc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-3-1-2-5(4-6)7(9)10/h1-10H;1-6H;1-4,9-10H
InChIKeyBQPLAHYOHDXUBQ-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

1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
(3-bromophenyl)boronic acid;pyridine
CID 174970382
1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid
CID 158175707
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
4-(3-bromophenyl)-2-chlorobenzo[h]quinazoline
CID 121402158
1-(3-bromophenyl)-3-methylisoquinoline
CID 170562488
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid
CID 157091548
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline?
The IUPAC name of (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline (CID 157431624) is (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline.
What is the SMILES notation for (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline?
The canonical SMILES for (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline is Brc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12.OB(O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline?
The InChIKey is BQPLAHYOHDXUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN.C9H6ClN.C6H6BBrO2/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;10-9-8-4-2-1-3-7(8)5-6-11-9;8-6-3-1-2-5(4-6)7(9)10/h1-10H;1-6H;1-4,9-10H.
What are the key properties of (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline?
(3-bromophenyl)boronic acid;1-(3-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 (3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline is sourced from PubChem (CID 157431624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).