7-bromoquinoline;phenylboronic acid;7-phenylquinoline

C30H24BBrN2O2 — CID 159409892

IUPAC7-bromoquinoline;phenylboronic acid;7-phenylquinoline
SMILESBrc1ccc2cccnc2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3cccnc3c2)cc1
InChIInChI=1S/C15H11N.C9H6BrN.C6H7BO2/c1-2-5-12(6-3-1)14-9-8-13-7-4-10-16-15(13)11-14;10-8-4-3-7-2-1-5-11-9(7)6-8;8-7(9)6-4-2-1-3-5-6/h1-11H;1-6H;1-5,8-9H
InChIKeyLOLGIQPRCNHKDP-UHFFFAOYSA-N
MW535.25 g/mol
LogP6.27
Rot. Bonds2

About 7-bromoquinoline;phenylboronic acid;7-phenylquinoline

7-bromoquinoline;phenylboronic acid;7-phenylquinoline (PubChem CID 159409892) has the molecular formula C30H24BBrN2O2 and a molecular weight of 535.25 g/mol. Its IUPAC name is 7-bromoquinoline;phenylboronic acid;7-phenylquinoline.

Molecular Properties

Compound Name7-bromoquinoline;phenylboronic acid;7-phenylquinoline
PubChem CID159409892
Molecular FormulaC30H24BBrN2O2
Molecular Weight535.25 g/mol
Exact Mass534.11
IUPAC Name7-bromoquinoline;phenylboronic acid;7-phenylquinoline
SMILESBrc1ccc2cccnc2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3cccnc3c2)cc1
InChIInChI=1S/C15H11N.C9H6BrN.C6H7BO2/c1-2-5-12(6-3-1)14-9-8-13-7-4-10-16-15(13)11-14;10-8-4-3-7-2-1-5-11-9(7)6-8;8-7(9)6-4-2-1-3-5-6/h1-11H;1-6H;1-5,8-9H
InChIKeyLOLGIQPRCNHKDP-UHFFFAOYSA-N
XLogP6.27
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.25
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-bromoquinoline;phenylboronic acid;7-phenylquinoline?
The IUPAC name of 7-bromoquinoline;phenylboronic acid;7-phenylquinoline (CID 159409892) is 7-bromoquinoline;phenylboronic acid;7-phenylquinoline.
What is the SMILES notation for 7-bromoquinoline;phenylboronic acid;7-phenylquinoline?
The canonical SMILES for 7-bromoquinoline;phenylboronic acid;7-phenylquinoline is Brc1ccc2cccnc2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3cccnc3c2)cc1.
What is the InChIKey of 7-bromoquinoline;phenylboronic acid;7-phenylquinoline?
The InChIKey is LOLGIQPRCNHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.C9H6BrN.C6H7BO2/c1-2-5-12(6-3-1)14-9-8-13-7-4-10-16-15(13)11-14;10-8-4-3-7-2-1-5-11-9(7)6-8;8-7(9)6-4-2-1-3-5-6/h1-11H;1-6H;1-5,8-9H.
What are the key properties of 7-bromoquinoline;phenylboronic acid;7-phenylquinoline?
7-bromoquinoline;phenylboronic acid;7-phenylquinoline has a molecular weight of 535.25 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoquinoline;phenylboronic acid;7-phenylquinoline is sourced from PubChem (CID 159409892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).