6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid

C32H24BBrN2O6 — CID 158934933

IUPAC6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1ccnc2ccc(-c3ccccc3)cc12.O=C(O)c1ccnc2ccc(Br)cc12.OB(O)c1ccccc1
InChIInChI=1S/C16H11NO2.C10H6BrNO2.C6H7BO2/c18-16(19)13-8-9-17-15-7-6-12(10-14(13)15)11-4-2-1-3-5-11;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,18,19);1-5H,(H,13,14);1-5,8-9H
InChIKeyJJNKJNFDRKPVAV-UHFFFAOYSA-N
MW623.27 g/mol
LogP5.66
Rot. Bonds4

About 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid

6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid (PubChem CID 158934933) has the molecular formula C32H24BBrN2O6 and a molecular weight of 623.27 g/mol. Its IUPAC name is 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid
PubChem CID158934933
Molecular FormulaC32H24BBrN2O6
Molecular Weight623.27 g/mol
Exact Mass622.09
IUPAC Name6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1ccnc2ccc(-c3ccccc3)cc12.O=C(O)c1ccnc2ccc(Br)cc12.OB(O)c1ccccc1
InChIInChI=1S/C16H11NO2.C10H6BrNO2.C6H7BO2/c18-16(19)13-8-9-17-15-7-6-12(10-14(13)15)11-4-2-1-3-5-11;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,18,19);1-5H,(H,13,14);1-5,8-9H
InChIKeyJJNKJNFDRKPVAV-UHFFFAOYSA-N
XLogP5.66
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.27
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid?
The IUPAC name of 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid (CID 158934933) is 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid is O=C(O)c1ccnc2ccc(-c3ccccc3)cc12.O=C(O)c1ccnc2ccc(Br)cc12.OB(O)c1ccccc1.
What is the InChIKey of 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid?
The InChIKey is JJNKJNFDRKPVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2.C10H6BrNO2.C6H7BO2/c18-16(19)13-8-9-17-15-7-6-12(10-14(13)15)11-4-2-1-3-5-11;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,18,19);1-5H,(H,13,14);1-5,8-9H.
What are the key properties of 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid?
6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid has a molecular weight of 623.27 g/mol, XLogP of 5.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 158934933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).