bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid

C24H14BCl2F5N2O3 — CID 172821560

IUPACbis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESClc1cccc2cccnc12.Clc1cccc2cccnc12.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C9H6ClN.C6H2BF5O3/c2*10-8-5-1-3-7-4-2-6-11-9(7)8;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-6H;13-14H
InChIKeyUHJYHQKCFUJPOT-UHFFFAOYSA-N
MW555.10 g/mol
LogP6.51
Rot. Bonds2

About bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid

bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid (PubChem CID 172821560) has the molecular formula C24H14BCl2F5N2O3 and a molecular weight of 555.10 g/mol. Its IUPAC name is bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid.

Molecular Properties

Compound Namebis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid
PubChem CID172821560
Molecular FormulaC24H14BCl2F5N2O3
Molecular Weight555.10 g/mol
Exact Mass554.04
IUPAC Namebis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESClc1cccc2cccnc12.Clc1cccc2cccnc12.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C9H6ClN.C6H2BF5O3/c2*10-8-5-1-3-7-4-2-6-11-9(7)8;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-6H;13-14H
InChIKeyUHJYHQKCFUJPOT-UHFFFAOYSA-N
XLogP6.51
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The IUPAC name of bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid (CID 172821560) is bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid.
What is the SMILES notation for bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The canonical SMILES for bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid is Clc1cccc2cccnc12.Clc1cccc2cccnc12.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The InChIKey is UHJYHQKCFUJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6ClN.C6H2BF5O3/c2*10-8-5-1-3-7-4-2-6-11-9(7)8;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-6H;13-14H.
What are the key properties of bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid has a molecular weight of 555.10 g/mol, XLogP of 6.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-chloroquinoline);(2,3,4,5,6-pentafluorophenoxy)boronic acid is sourced from PubChem (CID 172821560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).