bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane

C21H13BCl3NO — CID 10273116

IUPACbis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane
SMILESClc1ccc(B(Oc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H13BCl3NO/c23-16-7-3-14(4-8-16)22(15-5-9-17(24)10-6-15)27-20-12-11-19(25)18-2-1-13-26-21(18)20/h1-13H
InChIKeyOGODEFKQSAPPLG-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.38
Rot. Bonds4

About bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane

bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane (PubChem CID 10273116) has the molecular formula C21H13BCl3NO and a molecular weight of 412.51 g/mol. Its IUPAC name is bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane.

Molecular Properties

Compound Namebis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane
PubChem CID10273116
Molecular FormulaC21H13BCl3NO
Molecular Weight412.51 g/mol
Exact Mass411.02
IUPAC Namebis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane
SMILESClc1ccc(B(Oc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H13BCl3NO/c23-16-7-3-14(4-8-16)22(15-5-9-17(24)10-6-15)27-20-12-11-19(25)18-2-1-13-26-21(18)20/h1-13H
InChIKeyOGODEFKQSAPPLG-UHFFFAOYSA-N
XLogP5.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane?
The IUPAC name of bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane (CID 10273116) is bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane.
What is the SMILES notation for bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane?
The canonical SMILES for bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane is Clc1ccc(B(Oc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)cc1.
What is the InChIKey of bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane?
The InChIKey is OGODEFKQSAPPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BCl3NO/c23-16-7-3-14(4-8-16)22(15-5-9-17(24)10-6-15)27-20-12-11-19(25)18-2-1-13-26-21(18)20/h1-13H.
What are the key properties of bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane?
bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane has a molecular weight of 412.51 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane is sourced from PubChem (CID 10273116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).