4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane

C68H57B2Br4Cl2N3O11 — CID 157247718

IUPAC4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane
SMILESBrB(Br)Br.COc1ccc(-n2cc(-c3ccccc3)c3cc(CO)ccc3c2=O)cc1.COc1ccc(-n2cc(Br)c3cc(CO)ccc3c2=O)cc1.ClCCl.O=c1c2ccc(O)cc2c(-c2ccccc2)cn1-c1ccc(O)cc1.OB(O)c1ccccc1
InChIInChI=1S/C23H19NO3.C21H15NO3.C17H14BrNO3.C6H7BO2.CH2Cl2.BBr3/c1-27-19-10-8-18(9-11-19)24-14-22(17-5-3-2-4-6-17)21-13-16(15-25)7-12-20(21)23(24)26;23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25;1-22-13-5-3-12(4-6-13)19-9-16(18)15-8-11(10-20)2-7-14(15)17(19)21;8-7(9)6-4-2-1-3-5-6;2-1-3;2-1(3)4/h2-14,25H,15H2,1H3;1-13,23-24H;2-9,20H,10H2,1H3;1-5,8-9H;1H2;
InChIKeyAVZBTDXLMYSAJH-UHFFFAOYSA-N
MW1504.36 g/mol
LogP14.43
Rot. Bonds10

About 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane

4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane (PubChem CID 157247718) has the molecular formula C68H57B2Br4Cl2N3O11 and a molecular weight of 1504.36 g/mol. Its IUPAC name is 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane.

Molecular Properties

Compound Name4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane
PubChem CID157247718
Molecular FormulaC68H57B2Br4Cl2N3O11
Molecular Weight1504.36 g/mol
Exact Mass1499.03
IUPAC Name4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane
SMILESBrB(Br)Br.COc1ccc(-n2cc(-c3ccccc3)c3cc(CO)ccc3c2=O)cc1.COc1ccc(-n2cc(Br)c3cc(CO)ccc3c2=O)cc1.ClCCl.O=c1c2ccc(O)cc2c(-c2ccccc2)cn1-c1ccc(O)cc1.OB(O)c1ccccc1
InChIInChI=1S/C23H19NO3.C21H15NO3.C17H14BrNO3.C6H7BO2.CH2Cl2.BBr3/c1-27-19-10-8-18(9-11-19)24-14-22(17-5-3-2-4-6-17)21-13-16(15-25)7-12-20(21)23(24)26;23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25;1-22-13-5-3-12(4-6-13)19-9-16(18)15-8-11(10-20)2-7-14(15)17(19)21;8-7(9)6-4-2-1-3-5-6;2-1-3;2-1(3)4/h2-14,25H,15H2,1H3;1-13,23-24H;2-9,20H,10H2,1H3;1-5,8-9H;1H2;
InChIKeyAVZBTDXLMYSAJH-UHFFFAOYSA-N
XLogP14.43
TPSA205.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.36
LogP ≤ 514.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane?
The IUPAC name of 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane (CID 157247718) is 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane.
What is the SMILES notation for 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane?
The canonical SMILES for 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane is BrB(Br)Br.COc1ccc(-n2cc(-c3ccccc3)c3cc(CO)ccc3c2=O)cc1.COc1ccc(-n2cc(Br)c3cc(CO)ccc3c2=O)cc1.ClCCl.O=c1c2ccc(O)cc2c(-c2ccccc2)cn1-c1ccc(O)cc1.OB(O)c1ccccc1.
What is the InChIKey of 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane?
The InChIKey is AVZBTDXLMYSAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3.C21H15NO3.C17H14BrNO3.C6H7BO2.CH2Cl2.BBr3/c1-27-19-10-8-18(9-11-19)24-14-22(17-5-3-2-4-6-17)21-13-16(15-25)7-12-20(21)23(24)26;23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25;1-22-13-5-3-12(4-6-13)19-9-16(18)15-8-11(10-20)2-7-14(15)17(19)21;8-7(9)6-4-2-1-3-5-6;2-1-3;2-1(3)4/h2-14,25H,15H2,1H3;1-13,23-24H;2-9,20H,10H2,1H3;1-5,8-9H;1H2;.
What are the key properties of 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane?
4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane has a molecular weight of 1504.36 g/mol, XLogP of 14.43, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane is sourced from PubChem (CID 157247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).